Amber Archive Jun 2012: by subject

[AMBER] (no subject)
- DEBOSTUTI GHOSHDASTIDAR (Mon Jun 25 2012 - 23:09:17 PDT)
- Jason Swails (Mon Jun 25 2012 - 12:22:24 PDT)
- DEBOSTUTI GHOSHDASTIDAR (Mon Jun 25 2012 - 11:00:31 PDT)
- David A. Case (Fri Jun 22 2012 - 15:41:21 PDT)
- DEBOSTUTI GHOSHDASTIDAR (Wed Jun 20 2012 - 09:56:38 PDT)
- David A. Case (Mon Jun 18 2012 - 10:42:18 PDT)
- DEBOSTUTI GHOSHDASTIDAR (Mon Jun 18 2012 - 06:51:01 PDT)
[AMBER] a question on molecular dynamics simulation of key residue mutated protein
- Carlos Simmerling (Wed Jun 27 2012 - 16:51:21 PDT)
- Acoot Brett (Wed Jun 27 2012 - 16:42:22 PDT)
[AMBER] A small point of confusion in 3DRISM outfiles
- Tyler Luchko (Wed Jun 13 2012 - 05:48:53 PDT)
- Daniel Sindhikara (Wed Jun 13 2012 - 02:54:31 PDT)
[AMBER] Abnormally Slow NMode entropy calculation
- Jason Swails (Tue Jun 12 2012 - 04:16:54 PDT)
- Cao Yang (Mon Jun 11 2012 - 21:02:40 PDT)
[AMBER] acpye for CHARMM?
- Alan (Fri Jun 15 2012 - 04:11:17 PDT)
- Albert (Thu Jun 14 2012 - 08:18:54 PDT)
[AMBER] all_prot_nucleic10.lib file in amber12
- FyD (Wed Jun 27 2012 - 23:57:53 PDT)
- Asmita Gupta (Wed Jun 27 2012 - 23:44:29 PDT)
[AMBER] am1d problem
- Gabriel Jara (Fri Jun 01 2012 - 07:21:04 PDT)
[AMBER] Amber 12 on x86_64 CentOS 5 - SOLVED
- Kevin Parkes (Fri Jun 01 2012 - 02:59:03 PDT)
[AMBER] Amber cuda test failure
- jani vinod (Tue Jun 12 2012 - 05:19:36 PDT)
[AMBER] AMBER Error: unable to achieve consistency
- Asma Abro 28-FBAS/MSBI/F09 (Thu Jun 28 2012 - 20:51:15 PDT)
- David A Case (Thu Jun 28 2012 - 07:42:50 PDT)
- Jodi Ann Hadden (Thu Jun 28 2012 - 07:06:08 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Wed Jun 27 2012 - 21:57:27 PDT)
- Jodi Ann Hadden (Wed Jun 27 2012 - 08:32:28 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Tue Jun 26 2012 - 23:45:40 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Tue Jun 26 2012 - 22:20:21 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Tue Jun 26 2012 - 22:19:27 PDT)
- Ross Walker (Tue Jun 26 2012 - 21:42:00 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Tue Jun 26 2012 - 20:40:12 PDT)
[AMBER] AMBER GPU "Success Stories"
- mark94025.comcast.net (Fri Jun 22 2012 - 08:35:50 PDT)
[AMBER] Amber11 Installation Problem
- Jason Swails (Wed Jun 06 2012 - 06:22:51 PDT)
- arun kumar (Wed Jun 06 2012 - 05:51:10 PDT)
- Jason Swails (Wed Jun 06 2012 - 04:20:42 PDT)
- arun kumar (Tue Jun 05 2012 - 23:35:20 PDT)
- Jason Swails (Tue Jun 05 2012 - 06:47:10 PDT)
- Daniel Roe (Tue Jun 05 2012 - 04:16:57 PDT)
- Rajeswari A. (Tue Jun 05 2012 - 03:58:14 PDT)
- arun kumar (Tue Jun 05 2012 - 00:46:47 PDT)
[AMBER] Amber12 Compilation Error in CENTOS 4.5
- BERGY (Mon Jun 11 2012 - 02:41:15 PDT)
[AMBER] Amber: mm_pbsa.pl
- Ray Luo, Ph.D. (Sat Jun 30 2012 - 07:26:43 PDT)
- rajeevy.iitk.ac.in (Sat Jun 30 2012 - 03:36:00 PDT)
[AMBER] AmberTools 12 pbsa: missing newline character in OpenDX output
- Jan-Philip Gehrcke (Mon Jun 25 2012 - 10:33:59 PDT)
[AMBER] Antechamber problem
- David A Case (Mon Jun 04 2012 - 09:49:32 PDT)
- monica.imtech.res.in (Mon Jun 04 2012 - 08:57:03 PDT)
[AMBER] APPEND option does not work in TRAJOUT of CPPTRAJ
- Jason Swails (Wed Jun 27 2012 - 04:20:31 PDT)
- kurisaki (Tue Jun 26 2012 - 23:45:00 PDT)
- kurisaki (Tue Jun 26 2012 - 23:36:37 PDT)
[AMBER] Atom type for oxygen bound to Phosphate
- Dilraj LAMA (Tue Jun 19 2012 - 06:03:03 PDT)
- FyD (Mon Jun 18 2012 - 07:14:06 PDT)
- FyD (Mon Jun 18 2012 - 05:07:07 PDT)
- David A. Case (Mon Jun 18 2012 - 05:02:47 PDT)
- Dilraj LAMA (Mon Jun 18 2012 - 04:25:12 PDT)
[AMBER] atom type specification for chlorine
- case (Sat Jun 30 2012 - 05:27:35 PDT)
- Sanjib Paul (Fri Jun 29 2012 - 07:05:45 PDT)
[AMBER] Bad atom MN in free energy decomposition with MMPBSA.py
- Cao Yang (Tue Jun 19 2012 - 07:26:08 PDT)
[AMBER] binding energy of duplex DNA by mm-pbsa
- cieplak.cgl.ucsf.edu (Tue Jun 26 2012 - 14:24:45 PDT)
- Ilyas Yildirim (Mon Jun 25 2012 - 08:51:52 PDT)
- David A Case (Mon Jun 25 2012 - 08:38:16 PDT)
- barb fr (Mon Jun 25 2012 - 07:28:04 PDT)
[AMBER] Bug in resp or respgen? using intra-molecular-charge-constraints...
- FyD (Wed Jun 13 2012 - 00:28:12 PDT)
- Marko Wehle (Tue Jun 12 2012 - 13:29:20 PDT)
- FyD (Mon Jun 11 2012 - 23:54:31 PDT)
- Marko Wehle (Mon Jun 11 2012 - 11:39:11 PDT)
[AMBER] C- and N-terminal amino acids in AmberTools 1.4
- Kamali Sripathi (Sun Jun 17 2012 - 16:55:31 PDT)
- Jason Swails (Sun Jun 17 2012 - 13:59:10 PDT)
- Kamali Sripathi (Sun Jun 17 2012 - 12:51:07 PDT)
[AMBER] C-H...O hydrogen bonds?
- Daniel Roe (Fri Jun 22 2012 - 06:10:00 PDT)
- Schubert Mario (Thu Jun 21 2012 - 15:56:00 PDT)
[AMBER] calculation of the average structure
- Jason Swails (Tue Jun 26 2012 - 08:14:46 PDT)
- Olena Dobrovolska (Tue Jun 26 2012 - 08:00:24 PDT)
- Jason Swails (Tue Jun 26 2012 - 06:55:39 PDT)
- Olena Dobrovolska (Tue Jun 26 2012 - 05:15:02 PDT)
[AMBER] calculation the entropy of a membrane DPPC-protein-ligand complex
- xiaojiong (Wed Jun 13 2012 - 06:37:08 PDT)
[AMBER] Can we change BUFFER_SIZE (1024) ?
- kurisaki (Tue Jun 26 2012 - 19:42:04 PDT)
- Jason Swails (Tue Jun 26 2012 - 07:13:34 PDT)
- kurisaki (Tue Jun 26 2012 - 00:42:24 PDT)
[AMBER] center of mass.
- Subrata Paul (Wed Jun 06 2012 - 04:27:22 PDT)
[AMBER] CHAMBER with RNA
- BERGY (Fri Jun 29 2012 - 00:28:15 PDT)
[AMBER] chiral Sulfur atom
- FyD (Fri Jun 15 2012 - 23:51:11 PDT)
- Yun Shi (Fri Jun 15 2012 - 15:30:00 PDT)
[AMBER] chloride ions outside the box
- Francesco Pietra (Fri Jun 01 2012 - 01:53:26 PDT)
[AMBER] compiling parallel on centOS5 - rocks with intel
- Jason Swails (Mon Jun 04 2012 - 17:45:49 PDT)
- Jonathan Gough (Mon Jun 04 2012 - 16:33:06 PDT)
- Jason Swails (Mon Jun 04 2012 - 16:16:25 PDT)
- Jonathan Gough (Mon Jun 04 2012 - 13:38:19 PDT)
- Jason Swails (Mon Jun 04 2012 - 13:20:22 PDT)
- Jonathan Gough (Mon Jun 04 2012 - 12:17:20 PDT)
- David A Case (Mon Jun 04 2012 - 11:54:32 PDT)
- Jonathan Gough (Mon Jun 04 2012 - 10:54:44 PDT)
[AMBER] Configurational bias Monte Carlo
- Jason Swails (Fri Jun 01 2012 - 10:22:25 PDT)
- David A Case (Fri Jun 01 2012 - 09:50:29 PDT)
- Benjamin Haley (Fri Jun 01 2012 - 09:19:01 PDT)
[AMBER] Constant pH simulation at pH 7
- Jason Swails (Wed Jun 20 2012 - 06:44:50 PDT)
- Nicholus Bhattacharjee (Wed Jun 20 2012 - 06:00:18 PDT)
[AMBER] Convergence problems with rism1d and water model other than SPC
- tluchko (Wed Jun 06 2012 - 12:10:43 PDT)
- Fabrício Bracht (Wed Jun 06 2012 - 10:33:57 PDT)
- Fabrício Bracht (Wed Jun 06 2012 - 10:26:23 PDT)
[AMBER] creating a bellymask which includes residues at a given distance from a point
- Jason Swails (Mon Jun 25 2012 - 13:15:00 PDT)
- Sajeewa Pemasinghe (Mon Jun 25 2012 - 12:56:27 PDT)
[AMBER] cuda errors
- Jonathan Gough (Fri Jun 01 2012 - 08:21:24 PDT)
- Jonathan Gough (Thu May 31 2012 - 21:13:22 PDT)
[AMBER] cuda parallel - can't find mpi.h
- David A Case (Fri Jun 01 2012 - 09:49:34 PDT)
- Jonathan Gough (Fri Jun 01 2012 - 09:40:54 PDT)
- Ross Walker (Fri Jun 01 2012 - 09:19:33 PDT)
- Jason Swails (Fri Jun 01 2012 - 09:16:20 PDT)
- Jonathan Gough (Fri Jun 01 2012 - 08:45:28 PDT)
[AMBER] Cuda performance
- HIMANSHU JOSHI (Sun Jun 17 2012 - 00:29:03 PDT)
- Ross Walker (Sat Jun 16 2012 - 09:29:50 PDT)
- HIMANSHU JOSHI (Sat Jun 16 2012 - 03:26:25 PDT)
[AMBER] decomposition of potential of mean force into free energy contribution
- caobb0214 (Fri Jun 01 2012 - 21:50:22 PDT)
[AMBER] diffusion coefficient
- Subrata Paul (Tue Jun 12 2012 - 04:45:39 PDT)
[AMBER] Distance constraints not working..
- Adrian Roitberg (Mon Jun 04 2012 - 09:58:49 PDT)
- Kumar, Sonu (Mon Jun 04 2012 - 09:53:58 PDT)
- David A Case (Mon Jun 04 2012 - 04:57:17 PDT)
- Kumar, Sonu (Mon Jun 04 2012 - 01:35:37 PDT)
[AMBER] DMSO parameters
- Dr. Vitaly V. Chaban (Tue Jun 05 2012 - 17:05:32 PDT)
- Yun Shi (Tue Jun 05 2012 - 15:07:38 PDT)
[AMBER] Doubt about ligand preparation in Gaussian and tleap
- FyD (Tue Jun 26 2012 - 00:03:43 PDT)
- David A Case (Mon Jun 25 2012 - 08:30:12 PDT)
- Jitesh Doshi (Mon Jun 25 2012 - 06:50:14 PDT)
[AMBER] duplicating - multiplying input files to create dimer etc.
- Jonathan Gough (Sat Jun 16 2012 - 15:41:52 PDT)
- Jason Swails (Sat Jun 16 2012 - 15:34:56 PDT)
- Jonathan Gough (Sat Jun 16 2012 - 13:45:30 PDT)
[AMBER] Effect of Temperature
- Soumya Lipsa Rath (Fri Jun 01 2012 - 20:57:53 PDT)
- Hai Nguyen (Fri Jun 01 2012 - 20:49:07 PDT)
- Soumya Lipsa Rath (Fri Jun 01 2012 - 20:19:27 PDT)
- Jason Swails (Fri Jun 01 2012 - 05:57:29 PDT)
- Soumya Lipsa Rath (Fri Jun 01 2012 - 04:15:29 PDT)
[AMBER] Entropy calculations with mm_pbsa.pl using amber12
- manikanthan bhavaraju (Wed Jun 20 2012 - 08:43:36 PDT)
[AMBER] Entropy from MMPBSA.py and MM_PBSA.pl
- Nadine.Homeyer.uni-duesseldorf.de (Sat Jun 09 2012 - 00:58:02 PDT)
- Nan Li (Fri Jun 08 2012 - 09:17:21 PDT)
- Jason Swails (Fri Jun 08 2012 - 09:03:16 PDT)
- Nan Li (Fri Jun 08 2012 - 09:01:15 PDT)
- Jason Swails (Thu Jun 07 2012 - 13:10:54 PDT)
- Nan Li (Thu Jun 07 2012 - 12:09:52 PDT)
- Jason Swails (Thu Jun 07 2012 - 12:06:44 PDT)
- Nan Li (Thu Jun 07 2012 - 11:57:18 PDT)
[AMBER] Error in minimization
- Asma Abro 28-FBAS/MSBI/F09 (Tue Jun 12 2012 - 04:00:29 PDT)
- Ben Roberts (Mon Jun 11 2012 - 16:56:42 PDT)
- Daniel Sindhikara (Sun Jun 10 2012 - 23:29:21 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Sun Jun 10 2012 - 22:24:54 PDT)
- Daniel Sindhikara (Sun Jun 10 2012 - 22:20:39 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Sun Jun 10 2012 - 22:10:27 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Fri Jun 08 2012 - 10:25:16 PDT)
- David A Case (Fri Jun 08 2012 - 05:20:22 PDT)
- Jason Swails (Fri Jun 08 2012 - 04:09:54 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Thu Jun 07 2012 - 22:49:36 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Thu Jun 07 2012 - 22:20:17 PDT)
- David A Case (Thu Jun 07 2012 - 04:49:58 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Wed Jun 06 2012 - 21:18:58 PDT)
- Jason Swails (Wed Jun 06 2012 - 06:40:14 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Wed Jun 06 2012 - 00:32:41 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Tue Jun 05 2012 - 21:28:18 PDT)
- Daniel Roe (Tue Jun 05 2012 - 04:18:32 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Tue Jun 05 2012 - 00:37:00 PDT)
- Ben Roberts (Tue Jun 05 2012 - 00:26:05 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Mon Jun 04 2012 - 23:24:49 PDT)
[AMBER] Error in new installation.
- Jason Swails (Wed Jun 06 2012 - 06:39:27 PDT)
- Catein Catherine (Wed Jun 06 2012 - 02:09:08 PDT)
[AMBER] Error in writing of coordinate file after simulation
- Daniel Roe (Thu Jun 21 2012 - 04:39:49 PDT)
- Ashutosh Shandilya (Wed Jun 20 2012 - 12:34:12 PDT)
[AMBER] Error with box parameters
- David A Case (Fri Jun 15 2012 - 05:21:03 PDT)
- Карлов Дмитрий (Fri Jun 15 2012 - 03:42:11 PDT)
[AMBER] ERROR: max pairlist cutoff must be less than unit cell max sphere radius!
- David A Case (Mon Jun 25 2012 - 04:58:56 PDT)
- Daniel Roe (Fri Jun 22 2012 - 08:38:31 PDT)
- Elisa Frezza (Fri Jun 22 2012 - 06:38:18 PDT)
- Daniel Roe (Fri Jun 22 2012 - 06:17:53 PDT)
- Elisa Frezza (Fri Jun 22 2012 - 06:11:03 PDT)
- Daniel Roe (Fri Jun 22 2012 - 06:06:57 PDT)
- Elisa Frezza (Fri Jun 22 2012 - 03:36:04 PDT)
[AMBER] Facing problem on TUTORIAL A1
- steinbrt.rci.rutgers.edu (Sun Jun 17 2012 - 07:56:10 PDT)
- sudipta (Fri Jun 15 2012 - 12:05:30 PDT)
- steinbrt.rci.rutgers.edu (Fri Jun 15 2012 - 00:10:52 PDT)
- sudipta (Thu Jun 14 2012 - 15:29:29 PDT)
[AMBER] FactorIX test: CUDA + MPI + ntt=2 => never ends
- Gerald Monard (Thu Jun 07 2012 - 14:06:44 PDT)
[AMBER] Fail to read hem parameters written by P. Rydberg
- 崔颖璐 (Mon Jun 18 2012 - 06:13:38 PDT)
- Mark Williamson (Fri Jun 15 2012 - 05:39:35 PDT)
- 崔颖璐 (Fri Jun 15 2012 - 05:08:07 PDT)
[AMBER] FF param
- Giulia (Mon Jun 11 2012 - 04:45:37 PDT)
- William Henry BISSON (Mon Jun 11 2012 - 03:48:27 PDT)
[AMBER] FF12SB + GLYCAM_06h + Fluorine
- David A Case (Tue Jun 12 2012 - 07:51:25 PDT)
- Kevin Parkes (Tue Jun 12 2012 - 03:47:47 PDT)
- Lachele Foley (Lists) (Mon Jun 11 2012 - 09:00:32 PDT)
- Kevin Parkes (Mon Jun 11 2012 - 07:18:52 PDT)
[AMBER] FIX for Mac OS X Lion with Xcode 4.3.2
- David A Case (Fri Jun 08 2012 - 13:18:26 PDT)
- Jonathan Gough (Fri Jun 08 2012 - 12:10:47 PDT)
- Jason Swails (Fri Jun 08 2012 - 08:04:23 PDT)
- David A Case (Fri Jun 08 2012 - 07:11:47 PDT)
- Jason Swails (Fri Jun 08 2012 - 05:21:26 PDT)
[AMBER] force field library for protonated cytosine
- David A Case (Thu Jun 28 2012 - 10:50:04 PDT)
- Jio M (Thu Jun 28 2012 - 09:04:15 PDT)
- FyD (Tue Jun 26 2012 - 00:35:09 PDT)
- case (Mon Jun 25 2012 - 15:12:37 PDT)
- Asmita Gupta (Mon Jun 25 2012 - 11:42:22 PDT)
- David A Case (Mon Jun 25 2012 - 11:16:01 PDT)
- Asmita Gupta (Mon Jun 25 2012 - 10:28:18 PDT)
- FyD (Fri Jun 15 2012 - 11:52:03 PDT)
- David A Case (Thu Jun 14 2012 - 13:09:57 PDT)
- Jason Swails (Thu Jun 14 2012 - 12:00:28 PDT)
- Asmita Gupta (Thu Jun 14 2012 - 11:24:32 PDT)
[AMBER] Fwd:
- HIMANSHU JOSHI (Tue Jun 26 2012 - 03:22:00 PDT)
[AMBER] Fwd: AmberTools 12 pbsa: missing newline character in OpenDX output
- Ray Luo, Ph.D. (Mon Jun 25 2012 - 10:44:07 PDT)
[AMBER] Fwd: Fwd: problem with running equilibration MD in an LES system
- Sajeewa Pemasinghe (Mon Jun 04 2012 - 10:15:21 PDT)
- Carlos Simmerling (Mon Jun 04 2012 - 09:44:10 PDT)
- Sajeewa Pemasinghe (Mon Jun 04 2012 - 09:25:23 PDT)
[AMBER] Fwd: LEaP misplaces ions
- Francesco Pietra (Sat Jun 09 2012 - 01:48:35 PDT)
[AMBER] Fwd: Mn2+ parameter and crystal water
- Indrajit Deb (Tue Jun 26 2012 - 00:45:28 PDT)
- David A Case (Mon Jun 25 2012 - 04:42:31 PDT)
- Indrajit Deb (Sat Jun 23 2012 - 12:32:03 PDT)
[AMBER] Fwd: problem in running LES calculation with a solvated shell system
- Sajeewa Pemasinghe (Mon Jun 25 2012 - 21:08:10 PDT)
[AMBER] Fwd: problem with running equilibration MD in an LES system
- Sajeewa Pemasinghe (Fri Jun 01 2012 - 18:51:27 PDT)
- Brian Radak (Fri Jun 01 2012 - 15:51:40 PDT)
- David A Case (Fri Jun 01 2012 - 08:42:19 PDT)
- Sajeewa Pemasinghe (Fri Jun 01 2012 - 07:43:18 PDT)
- David A Case (Fri Jun 01 2012 - 06:47:18 PDT)
- Sajeewa Pemasinghe (Fri Jun 01 2012 - 05:58:51 PDT)
[AMBER] gaff.dat column and preference to frcmod file params
- Jio M (Wed Jun 27 2012 - 05:27:58 PDT)
- David A Case (Wed Jun 27 2012 - 05:05:38 PDT)
- Jio M (Wed Jun 27 2012 - 04:24:53 PDT)
[AMBER] GBSA for simulation of disordered proteins
- Bashford, Donald (Thu Jun 07 2012 - 19:07:20 PDT)
[AMBER] Generation of ESP files
- intra\\sa175950 (Fri Jun 08 2012 - 01:33:03 PDT)
- Debolina Mitra (Thu Jun 07 2012 - 23:26:14 PDT)
[AMBER] GPU kernel error
- Adam Jion (Tue Jun 19 2012 - 22:51:36 PDT)
- Ross Walker (Tue Jun 19 2012 - 10:02:44 PDT)
- Dmitry Mukha (Mon Jun 18 2012 - 23:27:19 PDT)
- Dmitry Mukha (Sun Jun 17 2012 - 08:56:11 PDT)
- Ross Walker (Sun Jun 17 2012 - 08:25:21 PDT)
- Dmitry Mukha (Sun Jun 17 2012 - 05:53:56 PDT)
- Ross Walker (Fri Jun 15 2012 - 15:33:37 PDT)
- Fernando Martín García (Fri Jun 15 2012 - 05:39:18 PDT)
- Scott Le Grand (Fri Jun 15 2012 - 05:22:07 PDT)
- Fernando Martín García (Fri Jun 15 2012 - 03:01:19 PDT)
[AMBER] Help with Zn parameters after MCPB parameterization
- Ben Roberts (Thu Jun 14 2012 - 13:37:00 PDT)
- Fabrício Bracht (Thu Jun 14 2012 - 09:44:04 PDT)
[AMBER] How does 'restraint' work in Amber?
- vishal kumar Jaiswal (Sat Jun 23 2012 - 02:56:11 PDT)
- vishal kumar Jaiswal (Sat Jun 23 2012 - 02:40:50 PDT)
- Adam Jion (Sat Jun 23 2012 - 02:04:29 PDT)
[AMBER] how to assign bond order for the output of RED .mol2?
- FyD (Wed Jun 13 2012 - 00:42:45 PDT)
- FyD (Wed Jun 13 2012 - 00:38:32 PDT)
- Albert (Tue Jun 12 2012 - 23:35:43 PDT)
[AMBER] How to calculate distance between Center of Axis (DNA) to Center of Mass of Ligand in ptraj
- Muhammad Khaled Tumbi (Sun Jun 17 2012 - 23:47:00 PDT)
[AMBER] How to call up ptraj in supercomputer facilities? should I use mpi?
- Catein Catherine (Sat Jun 30 2012 - 03:28:30 PDT)
[AMBER] how to change the namme of the terminal OXT so that it can be recoginized by MOLMOL
- David A Case (Mon Jun 04 2012 - 04:55:03 PDT)
- steinbrt.rci.rutgers.edu (Mon Jun 04 2012 - 00:25:58 PDT)
- Acoot Brett (Sun Jun 03 2012 - 23:57:53 PDT)
[AMBER] How to estimate Tm of DNA duplex?
- Xioling Chuang (Fri Jun 29 2012 - 01:19:01 PDT)
[AMBER] How to explain this phenomenon is production MD
- steinbrt.rci.rutgers.edu (Sun Jun 24 2012 - 10:42:36 PDT)
- Acoot Brett (Sat Jun 23 2012 - 18:12:33 PDT)
- steinbrt.rci.rutgers.edu (Sat Jun 23 2012 - 03:40:38 PDT)
- Acoot Brett (Sat Jun 23 2012 - 01:51:01 PDT)
- steinbrt.rci.rutgers.edu (Fri Jun 22 2012 - 00:35:31 PDT)
- Acoot Brett (Thu Jun 21 2012 - 23:31:17 PDT)
[AMBER] How to get starting geometry for <10 AA peptides?
- Jonathan Gough (Mon Jun 11 2012 - 03:39:18 PDT)
- Catein Catherine (Mon Jun 11 2012 - 03:09:06 PDT)
[AMBER] hydrogen bond analysis
- Daniel Roe (Fri Jun 22 2012 - 06:15:58 PDT)
- Urszula Uciechowska (Fri Jun 22 2012 - 04:48:55 PDT)
[AMBER] idea of RMSD calculation in AMBER
- Carlos Simmerling (Thu Jun 21 2012 - 15:52:18 PDT)
- Sajeewa Pemasinghe (Thu Jun 21 2012 - 15:36:36 PDT)
[AMBER] implicit GB model for membrane simulation
- Ray Luo, Ph.D. (Tue Jun 26 2012 - 16:30:53 PDT)
- houcemeddine othman (Tue Jun 26 2012 - 16:11:59 PDT)
[AMBER] Implicit solvent (GB options) with GLYCAM_06h
- Kepa K. Burusco (Tue Jun 26 2012 - 11:27:03 PDT)
- Lachele Foley (Lists) (Tue Jun 26 2012 - 09:53:59 PDT)
- Kepa K. Burusco (Tue Jun 26 2012 - 04:11:49 PDT)
[AMBER] inpcrd
- Dr. Vitaly V. Chaban (Sun Jun 03 2012 - 14:24:51 PDT)
- Daniel Roe (Sun Jun 03 2012 - 13:04:23 PDT)
- Dr. Vitaly V. Chaban (Sun Jun 03 2012 - 12:08:29 PDT)
[AMBER] Ion clumping in large protein-RNA systems
- Kevin Hauser (Fri Jun 22 2012 - 13:38:01 PDT)
- Kamali Sripathi (Fri Jun 22 2012 - 11:51:02 PDT)
- Robin Betz (Tue Jun 19 2012 - 08:09:59 PDT)
- Kamali Sripathi (Tue Jun 19 2012 - 07:55:14 PDT)
- Thomas Cheatham (Tue Jun 19 2012 - 06:16:41 PDT)
- Kamali Sripathi (Mon Jun 18 2012 - 05:03:27 PDT)
- Daniel Sindhikara (Sun Jun 17 2012 - 18:32:23 PDT)
- Kamali Sripathi (Sun Jun 17 2012 - 14:28:52 PDT)
[AMBER] is the 'image' behavior of cpptraj's 'distance' command correct?
- Jan-Philip Gehrcke (Mon Jun 25 2012 - 02:59:06 PDT)
- Daniel Roe (Fri Jun 22 2012 - 08:19:11 PDT)
- Jan-Philip Gehrcke (Fri Jun 22 2012 - 08:07:08 PDT)
[AMBER] is there a batch queue app?
- Jonathan Gough (Tue Jun 05 2012 - 14:38:42 PDT)
- Jonathan Gough (Fri Jun 01 2012 - 13:56:05 PDT)
- Anselm Horn (Fri Jun 01 2012 - 13:02:17 PDT)
- Jason Swails (Fri Jun 01 2012 - 12:22:32 PDT)
- Scott Le Grand (Fri Jun 01 2012 - 12:06:17 PDT)
- Jonathan Gough (Fri Jun 01 2012 - 11:58:12 PDT)
[AMBER] Issues with library location on compiling AmberTools12
- Francesco Pietra (Fri Jun 22 2012 - 22:21:37 PDT)
- David A. Case (Fri Jun 22 2012 - 15:41:14 PDT)
- Francesco Pietra (Thu Jun 21 2012 - 11:57:59 PDT)
[AMBER] Job running problem in sander
- Daniel Roe (Sat Jun 16 2012 - 04:52:56 PDT)
- Souvik Sur (Fri Jun 15 2012 - 22:34:43 PDT)
[AMBER] LEaP misplaces ions
- Francesco Pietra (Sun Jun 10 2012 - 03:37:23 PDT)
- Robin Betz (Sun Jun 10 2012 - 00:11:01 PDT)
- Francesco Pietra (Sat Jun 09 2012 - 23:09:44 PDT)
- Bill Ross (Sat Jun 09 2012 - 10:45:05 PDT)
- Francesco Pietra (Sat Jun 09 2012 - 10:36:29 PDT)
- Jason Swails (Sat Jun 09 2012 - 10:26:15 PDT)
- Bill Ross (Sat Jun 09 2012 - 09:51:30 PDT)
- Francesco Pietra (Sat Jun 09 2012 - 01:29:20 PDT)
[AMBER] Leap. Error messages on renaming ASP to AS4 etc.
- Jason Swails (Thu Jun 14 2012 - 14:37:12 PDT)
- George Tzotzos (Thu Jun 14 2012 - 14:10:46 PDT)
- Jason Swails (Thu Jun 14 2012 - 13:55:49 PDT)
- Marc van der Kamp (Thu Jun 14 2012 - 13:28:42 PDT)
- David A Case (Thu Jun 14 2012 - 13:23:11 PDT)
- George Tzotzos (Thu Jun 14 2012 - 13:10:04 PDT)
- Jason Swails (Thu Jun 14 2012 - 12:37:19 PDT)
- Marc van der Kamp (Thu Jun 14 2012 - 12:27:38 PDT)
- George Tzotzos (Thu Jun 14 2012 - 12:10:41 PDT)
- Dwight McGee (Thu Jun 14 2012 - 09:43:05 PDT)
- George Tzotzos (Thu Jun 14 2012 - 08:52:13 PDT)
[AMBER] long range LJ correction; surface tension; trajectory
- MD (Mon Jun 18 2012 - 03:24:36 PDT)
- Carlos Simmerling (Fri Jun 15 2012 - 03:41:09 PDT)
- MD (Thu Jun 14 2012 - 23:53:28 PDT)
[AMBER] Low POPC area per lipid - LIPID11
- Ross Walker (Thu Jun 28 2012 - 12:34:14 PDT)
- James Murdock (Thu Jun 28 2012 - 11:47:17 PDT)
[AMBER] Mac OS X Lion workaround
- Jason Swails (Mon Jun 11 2012 - 03:35:15 PDT)
- Jason Swails (Sat Jun 09 2012 - 13:48:52 PDT)
[AMBER] Making a complex
- David A. Case (Sat Jun 23 2012 - 06:37:29 PDT)
- Saaz Sakrikar (Sat Jun 23 2012 - 05:51:40 PDT)
[AMBER] mmpbsa
- David A Case (Thu Jun 14 2012 - 05:11:55 PDT)
- kirtana S (Wed Jun 13 2012 - 09:36:36 PDT)
- Jason Swails (Tue Jun 12 2012 - 12:59:56 PDT)
- David A Case (Tue Jun 12 2012 - 10:50:36 PDT)
- kirtana S (Tue Jun 12 2012 - 09:18:06 PDT)
- case (Mon Jun 11 2012 - 18:48:04 PDT)
- kirtana S (Mon Jun 11 2012 - 12:14:39 PDT)
[AMBER] MMPBSA calculation of DNA solvation
- David A Case (Wed Jun 27 2012 - 04:58:36 PDT)
- Soumya Lipsa Rath (Wed Jun 27 2012 - 02:49:42 PDT)
[AMBER] MMPBSA calculation reproducibility
- Ray Luo, Ph.D. (Mon Jun 11 2012 - 12:27:38 PDT)
- Sangita Kachhap (Mon Jun 11 2012 - 11:56:33 PDT)
- Ray Luo, Ph.D. (Mon Jun 11 2012 - 08:46:36 PDT)
- Sangita Kachhap (Mon Jun 11 2012 - 02:08:26 PDT)
[AMBER] MMPBSA error in AmberTools 12 --- TrajError: Solvated topology 0 has IFBOX == 0
- Cao Yang (Fri Jun 01 2012 - 06:42:30 PDT)
- Jason Swails (Fri Jun 01 2012 - 06:22:54 PDT)
- Cao Yang (Fri Jun 01 2012 - 06:03:50 PDT)
- Jason Swails (Fri Jun 01 2012 - 05:51:01 PDT)
- Cao Yang (Thu May 31 2012 - 20:50:54 PDT)
- Cao Yang (Thu May 31 2012 - 19:13:06 PDT)
- Cao Yang (Thu May 31 2012 - 18:05:31 PDT)
- Cao Yang (Thu May 31 2012 - 10:02:48 PDT)
[AMBER] MMPBSA problem
- Bill Miller III (Tue Jun 19 2012 - 18:59:39 PDT)
- marawan hussain (Mon Jun 18 2012 - 21:57:41 PDT)
[AMBER] MMPBSA.py
- Jason Swails (Fri Jun 15 2012 - 20:06:21 PDT)
- manikanthan bhavaraju (Fri Jun 15 2012 - 16:44:07 PDT)
- Delwar Hossain (Fri Jun 15 2012 - 16:05:07 PDT)
[AMBER] MMPBSA.py - problem with complex.prmtop
- colvin (Wed Jun 06 2012 - 20:01:32 PDT)
- Bill Miller III (Wed Jun 06 2012 - 04:53:13 PDT)
- colvin (Wed Jun 06 2012 - 01:49:25 PDT)
[AMBER] MMPBSA.py gbsa unrecognized
- Jason Swails (Wed Jun 27 2012 - 14:14:09 PDT)
- E. Nihal Korkmaz (Wed Jun 27 2012 - 13:39:09 PDT)
[AMBER] MMPBSA.py.MPI
- Bill Miller III (Sat Jun 16 2012 - 20:38:19 PDT)
- Delwar Hossain (Sat Jun 16 2012 - 20:30:01 PDT)
[AMBER] MMPBSA.py.MPI and MMPBSA.py
- Jason Swails (Wed Jun 20 2012 - 12:53:32 PDT)
- Delwar Hossain (Wed Jun 20 2012 - 12:24:51 PDT)
[AMBER] MMPBSA_Error: Could not find necessary program [sander]
- Bill Miller III (Fri Jun 01 2012 - 07:46:28 PDT)
- Cao Yang (Fri Jun 01 2012 - 06:29:34 PDT)
- Jason Swails (Fri Jun 01 2012 - 05:40:44 PDT)
- Cao Yang (Fri Jun 01 2012 - 00:58:05 PDT)
[AMBER] Mn2+ parameter
- Indrajit Deb (Sat Jun 23 2012 - 05:23:04 PDT)
[AMBER] modeling GDP
- FyD (Wed Jun 20 2012 - 00:34:42 PDT)
- Brandon Sim (Tue Jun 19 2012 - 22:23:09 PDT)
- David A. Case (Tue Jun 19 2012 - 01:24:13 PDT)
- Brandon Sim (Mon Jun 18 2012 - 15:38:47 PDT)
- FyD (Mon Jun 18 2012 - 15:31:32 PDT)
- David A. Case (Mon Jun 18 2012 - 14:27:37 PDT)
- Brandon Sim (Mon Jun 18 2012 - 11:43:52 PDT)
[AMBER] Monitoring formation of Water bridges in ptraj
- Andre Serobian (Wed Jun 27 2012 - 23:46:45 PDT)
[AMBER] NaN with GTX580 pmemd.cuda simulation with and without iwrap = 1
- Fabrício Bracht (Thu Jun 28 2012 - 14:43:24 PDT)
- Ross Walker (Thu Jun 28 2012 - 14:05:55 PDT)
- Jason Swails (Thu Jun 28 2012 - 13:44:07 PDT)
- Fabrício Bracht (Thu Jun 28 2012 - 13:29:04 PDT)
- Ross Walker (Thu Jun 28 2012 - 12:28:41 PDT)
- Fabrício Bracht (Thu Jun 28 2012 - 12:09:21 PDT)
- David A Case (Thu Jun 28 2012 - 07:39:14 PDT)
- Fabrício Bracht (Thu Jun 28 2012 - 05:01:13 PDT)
- Bill Ross (Wed Jun 27 2012 - 14:34:04 PDT)
- case (Tue Jun 26 2012 - 18:21:44 PDT)
- Fabrício Bracht (Tue Jun 26 2012 - 16:57:51 PDT)
- Fabrício Bracht (Sun Jun 24 2012 - 08:23:45 PDT)
- Ben Roberts (Sat Jun 23 2012 - 21:17:24 PDT)
- Fabrício Bracht (Sat Jun 23 2012 - 06:43:48 PDT)
- Fabrício Bracht (Mon Jun 18 2012 - 12:10:37 PDT)
[AMBER] No C-terminal GLH in aminoct*.in
- FyD (Wed Jun 06 2012 - 02:20:33 PDT)
- Marc van der Kamp (Wed Jun 06 2012 - 00:29:17 PDT)
- FyD (Tue Jun 05 2012 - 23:22:32 PDT)
- Jason Swails (Tue Jun 05 2012 - 10:29:40 PDT)
- Marc van der Kamp (Tue Jun 05 2012 - 08:46:21 PDT)
- FyD (Sat Jun 02 2012 - 23:18:16 PDT)
- Jason Swails (Fri Jun 01 2012 - 10:27:33 PDT)
- Marc van der Kamp (Fri Jun 01 2012 - 10:01:02 PDT)
[AMBER] no hydrogen added with xleap
- David A Case (Fri Jun 29 2012 - 05:24:45 PDT)
- houcemeddine othman (Fri Jun 29 2012 - 05:05:05 PDT)
- Vishal Kumar Jaiswal (Fri Jun 29 2012 - 04:30:22 PDT)
- houcemeddine othman (Fri Jun 29 2012 - 04:25:11 PDT)
[AMBER] nvidia GTX 550 Ti
- Scott Le Grand (Tue Jun 05 2012 - 08:02:38 PDT)
- Michael Mayo (Mon Jun 04 2012 - 20:52:47 PDT)
[AMBER] parameters and charges for R and S Configurations
- Jio M (Tue Jun 12 2012 - 01:35:29 PDT)
- FyD (Mon Jun 11 2012 - 23:39:12 PDT)
- Jio M (Mon Jun 11 2012 - 13:50:33 PDT)
[AMBER] parameters for Lys-sugar
- Urszula Uciechowska (Tue Jun 26 2012 - 10:58:43 PDT)
- Lachele Foley (Lists) (Tue Jun 26 2012 - 09:56:48 PDT)
[AMBER] partial charge, charge radius and epsilon
- Jason Swails (Fri Jun 08 2012 - 06:36:23 PDT)
- Acoot Brett (Fri Jun 08 2012 - 04:45:24 PDT)
[AMBER] PB Bomb in epsmap(): epsy out of range
- Ray Luo, Ph.D. (Tue Jun 19 2012 - 14:47:04 PDT)
- Xiao Ba (Tue Jun 19 2012 - 14:37:12 PDT)
[AMBER] PMEMD CUPA MPI STOP WRITING OUTPUT IN RUNNIG STATUS
- HIMANSHU JOSHI (Wed Jun 27 2012 - 10:36:22 PDT)
- Ross Walker (Wed Jun 27 2012 - 09:11:24 PDT)
- HIMANSHU JOSHI (Tue Jun 26 2012 - 23:55:22 PDT)
[AMBER] POPE lipids is too 'ordered'
- Hannes Loeffler (Tue Jun 19 2012 - 05:50:54 PDT)
- Albert (Tue Jun 19 2012 - 05:42:18 PDT)
- Hannes Loeffler (Tue Jun 19 2012 - 05:32:44 PDT)
- Albert (Tue Jun 19 2012 - 05:14:38 PDT)
- Albert (Mon Jun 18 2012 - 11:27:12 PDT)
- Benjamin D Madej (Mon Jun 18 2012 - 11:25:02 PDT)
- Albert (Mon Jun 18 2012 - 11:16:09 PDT)
- Benjamin D Madej (Mon Jun 18 2012 - 09:28:46 PDT)
- Albert (Mon Jun 18 2012 - 07:02:29 PDT)
[AMBER] Prepgen omits information about half of the atoms
- Ross Walker (Thu Jun 28 2012 - 14:48:44 PDT)
- Maria Minakova (Thu Jun 28 2012 - 14:25:15 PDT)
[AMBER] Pressure Regulaton Under Position Restraint
- David A Case (Mon Jun 25 2012 - 04:40:54 PDT)
- Adam Jion (Sun Jun 24 2012 - 10:06:45 PDT)
[AMBER] problem during heating up the system
- David A. Case (Wed Jun 20 2012 - 05:13:03 PDT)
- Sanjib Paul (Wed Jun 20 2012 - 05:09:36 PDT)
- chirag740.gmail.com (Wed Jun 20 2012 - 04:50:40 PDT)
- Sanjib Paul (Wed Jun 20 2012 - 03:13:42 PDT)
[AMBER] problem in antechamber
- David A Case (Mon Jun 25 2012 - 04:35:21 PDT)
- jit mukherjee (Mon Jun 25 2012 - 01:30:20 PDT)
[AMBER] Problem in MM-PBSA decomp module
- Jason Swails (Sun Jun 24 2012 - 14:24:35 PDT)
- moitrayee.mbu.iisc.ernet.in (Sun Jun 24 2012 - 11:57:13 PDT)
[AMBER] Problem in parameter file generation
- Asma Abro 28-FBAS/MSBI/F09 (Mon Jun 04 2012 - 03:33:19 PDT)
- Alex Rodriguez (Mon Jun 04 2012 - 03:30:17 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Mon Jun 04 2012 - 03:22:32 PDT)
- Alex Rodriguez (Mon Jun 04 2012 - 03:09:36 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Mon Jun 04 2012 - 03:02:35 PDT)
- Alex Rodriguez (Mon Jun 04 2012 - 02:54:25 PDT)
- Asma Abro 28-FBAS/MSBI/F09 (Mon Jun 04 2012 - 02:47:19 PDT)
[AMBER] problem in running LES calculation with a solvated shell system
- Carlos Simmerling (Tue Jun 26 2012 - 06:13:21 PDT)
- Sajeewa Pemasinghe (Tue Jun 26 2012 - 05:29:36 PDT)
- Carlos Simmerling (Tue Jun 26 2012 - 02:49:13 PDT)
- Sajeewa Pemasinghe (Mon Jun 25 2012 - 09:30:37 PDT)
[AMBER] problem in the bondtype judgement step in antechamber
- jit mukherjee (Tue Jun 26 2012 - 02:41:43 PDT)
- FyD (Tue Jun 26 2012 - 01:27:53 PDT)
- jit mukherjee (Tue Jun 26 2012 - 00:30:57 PDT)
[AMBER] Problem of Force filed (Calculate the dihedral parameter)
- Adrian Roitberg (Sat Jun 16 2012 - 22:31:16 PDT)
- Takeshi Baba (Sat Jun 16 2012 - 21:01:24 PDT)
[AMBER] Problem while running MMPBSA
- qiqi (Fri Jun 29 2012 - 13:08:44 PDT)
- qiqi (Thu Jun 28 2012 - 06:53:41 PDT)
- Jason Swails (Mon Jun 25 2012 - 10:09:22 PDT)
- qiqi (Mon Jun 25 2012 - 08:33:43 PDT)
- Jason Swails (Fri Jun 22 2012 - 16:26:24 PDT)
- qiqi (Fri Jun 22 2012 - 13:33:26 PDT)
- Jason Swails (Wed Jun 20 2012 - 11:08:58 PDT)
- qiqi (Wed Jun 20 2012 - 10:32:31 PDT)
- Jason Swails (Wed Jun 20 2012 - 10:19:53 PDT)
- qiqi (Wed Jun 20 2012 - 09:08:51 PDT)
[AMBER] Problem with installing Amber 12 CUDA GPU version (NetCDF error)
- Ross Walker (Wed Jun 20 2012 - 17:08:19 PDT)
[AMBER] Problem with NAB: "Residue g not in library rna.amber94.rlb."
- Romelia Salomon (Tue Jun 05 2012 - 15:07:11 PDT)
- cieplak.cgl.ucsf.edu (Tue Jun 05 2012 - 13:07:06 PDT)
- Romelia Salomon (Tue Jun 05 2012 - 11:17:31 PDT)
- David A. Case (Tue Jun 05 2012 - 10:50:47 PDT)
- Romelia Salomon (Tue Jun 05 2012 - 10:30:12 PDT)
[AMBER] problem with solute that breaks up
- gaoya (Thu May 31 2012 - 22:20:54 PDT)
[AMBER] problem with solvateShell command
- Sajeewa Pemasinghe (Tue Jun 19 2012 - 19:02:47 PDT)
- Bill Ross (Tue Jun 19 2012 - 16:31:31 PDT)
- Sajeewa Pemasinghe (Tue Jun 19 2012 - 14:53:22 PDT)
[AMBER] Problems installing AmberTools12 on Ubuntu
- Jason Swails (Fri Jun 08 2012 - 04:05:23 PDT)
- Adam Jion (Thu Jun 07 2012 - 19:32:29 PDT)
- Jason Swails (Thu Jun 07 2012 - 19:16:45 PDT)
- Adam Jion (Thu Jun 07 2012 - 18:41:55 PDT)
- Jason Swails (Thu Jun 07 2012 - 18:31:07 PDT)
- Adam Jion (Thu Jun 07 2012 - 18:22:42 PDT)
- Jason Swails (Thu Jun 07 2012 - 07:40:23 PDT)
- Adam Jion (Thu Jun 07 2012 - 01:47:19 PDT)
[AMBER] Problems matching atom names to PREP files
- Bill Ross (Fri Jun 08 2012 - 14:16:19 PDT)
- FyD (Fri Jun 08 2012 - 07:06:34 PDT)
- Daniel Roe (Fri Jun 08 2012 - 06:23:01 PDT)
- Chris Whittleston (Fri Jun 08 2012 - 05:35:34 PDT)
[AMBER] protein misplaced into the water box
- Bill Ross (Tue Jun 12 2012 - 15:52:44 PDT)
- Francesco Pietra (Tue Jun 12 2012 - 02:25:12 PDT)
- Bill Ross (Mon Jun 11 2012 - 14:08:44 PDT)
- Francesco Pietra (Mon Jun 11 2012 - 00:17:48 PDT)
[AMBER] ptraj behaves differently on Mac and Linux
- Daniel Roe (Thu Jun 07 2012 - 06:24:29 PDT)
- Benjamin Stauch (Thu Jun 07 2012 - 02:23:33 PDT)
[AMBER] ptraj cannot handle large crd file
- Daniel Roe (Wed Jun 13 2012 - 11:58:47 PDT)
- vishal kumar Jaiswal (Wed Jun 13 2012 - 11:39:32 PDT)
- vishal kumar Jaiswal (Wed Jun 13 2012 - 11:01:12 PDT)
[AMBER] ptraj Hbond analysis
- Thomas Cheatham (Mon Jun 04 2012 - 12:01:35 PDT)
- shradhey gupta (Fri Jun 01 2012 - 22:51:36 PDT)
- shradhey gupta (Thu May 31 2012 - 21:56:20 PDT)
- shradhey gupta (Thu May 31 2012 - 21:55:09 PDT)
[AMBER] PTRAJ not able to read netcdf format
- Jason Swails (Tue Jun 26 2012 - 07:08:01 PDT)
- HIMANSHU JOSHI (Tue Jun 26 2012 - 03:25:09 PDT)
[AMBER] ptraj vector error
- Albert (Tue Jun 19 2012 - 04:42:03 PDT)
- Marc van der Kamp (Tue Jun 19 2012 - 02:47:36 PDT)
- Albert (Tue Jun 19 2012 - 02:13:09 PDT)
- Marc van der Kamp (Tue Jun 19 2012 - 01:18:52 PDT)
- Albert (Tue Jun 19 2012 - 01:04:40 PDT)
[AMBER] ptraj: combine pdb's to mdcrd
- Jason Swails (Tue Jun 12 2012 - 19:21:32 PDT)
- Do-Yong Kim (Mon Jun 11 2012 - 15:45:45 PDT)
[AMBER] QM/MM minimization
- Adrian Roitberg (Mon Jun 11 2012 - 08:38:14 PDT)
- Ewa Chudyk (Mon Jun 11 2012 - 08:17:43 PDT)
[AMBER] QM/MM periodic boundary conditions in Amber
- case (Mon Jun 11 2012 - 18:37:16 PDT)
- Ross Walker (Mon Jun 11 2012 - 14:47:34 PDT)
- Ivan Ufimtsev (Mon Jun 11 2012 - 13:00:17 PDT)
[AMBER] Question on Ig=-1 usage
- David A. Case (Sat Jun 23 2012 - 06:33:28 PDT)
- Dilraj LAMA (Sat Jun 23 2012 - 01:05:55 PDT)
[AMBER] R: R: strange POPC under lipids 11 FF
- Benjamin D Madej (Sat Jun 16 2012 - 09:59:45 PDT)
- Marek Maly (Sat Jun 16 2012 - 03:19:23 PDT)
- Ross Walker (Fri Jun 15 2012 - 15:43:30 PDT)
- Marek Maly (Fri Jun 15 2012 - 07:05:22 PDT)
- Giovanni Pavan (Fri Jun 15 2012 - 06:41:53 PDT)
[AMBER] R: strange POPC under lipids 11 FF
- Benjamin Madej (Mon Jun 25 2012 - 11:33:08 PDT)
- Albert (Mon Jun 25 2012 - 10:52:42 PDT)
- Benjamin Madej (Mon Jun 25 2012 - 10:14:56 PDT)
- Vlad Cojocaru (Fri Jun 22 2012 - 05:44:29 PDT)
- Joakim Jämbeck (Fri Jun 22 2012 - 04:10:07 PDT)
- Vlad Cojocaru (Fri Jun 22 2012 - 02:53:56 PDT)
- Albert (Fri Jun 22 2012 - 01:50:32 PDT)
- Gould, Ian R (Fri Jun 22 2012 - 01:50:25 PDT)
- J B (Thu Jun 21 2012 - 23:14:16 PDT)
- Vlad Cojocaru (Thu Jun 21 2012 - 22:58:13 PDT)
- Albert (Thu Jun 21 2012 - 22:51:50 PDT)
- Vlad Cojocaru (Thu Jun 21 2012 - 22:45:01 PDT)
- Albert (Thu Jun 21 2012 - 22:41:02 PDT)
- J B (Thu Jun 21 2012 - 15:05:40 PDT)
- Albert (Sat Jun 16 2012 - 12:15:53 PDT)
- Benjamin D Madej (Sat Jun 16 2012 - 11:17:28 PDT)
- Tales Yuan (Sat Jun 16 2012 - 10:49:02 PDT)
- Tales Yuan (Sat Jun 16 2012 - 10:39:22 PDT)
- Benjamin D Madej (Sat Jun 16 2012 - 10:37:09 PDT)
- Vlad Cojocaru (Sat Jun 16 2012 - 10:19:15 PDT)
- Albert (Sat Jun 16 2012 - 10:01:33 PDT)
- Vlad Cojocaru (Sat Jun 16 2012 - 09:57:04 PDT)
- Ross Walker (Sat Jun 16 2012 - 09:56:02 PDT)
- Ross Walker (Sat Jun 16 2012 - 09:28:00 PDT)
- David A. Case (Sat Jun 16 2012 - 09:20:17 PDT)
- Vlad Cojocaru (Sat Jun 16 2012 - 00:05:59 PDT)
- Ross Walker (Fri Jun 15 2012 - 15:56:27 PDT)
- Ross Walker (Fri Jun 15 2012 - 15:33:37 PDT)
- Albert (Fri Jun 15 2012 - 11:07:08 PDT)
- Adrian Roitberg (Fri Jun 15 2012 - 06:46:23 PDT)
- Albert (Fri Jun 15 2012 - 03:35:38 PDT)
- Ross Walker (Fri Jun 15 2012 - 03:38:32 PDT)
- Albert (Fri Jun 15 2012 - 03:28:45 PDT)
- Ross Walker (Fri Jun 15 2012 - 03:02:54 PDT)
- Albert (Fri Jun 15 2012 - 02:48:54 PDT)
- Ross Walker (Fri Jun 15 2012 - 02:26:20 PDT)
- Giovanni Pavan (Fri Jun 15 2012 - 01:00:35 PDT)
[AMBER] rdf/count of ions around a protein
- E. Nihal Korkmaz (Wed Jun 20 2012 - 13:40:42 PDT)
[AMBER] Re [amber] north/sout energy difference
- Ilyas Yildirim (Fri Jun 29 2012 - 10:40:33 PDT)
- Steven M. Graham (Fri Jun 29 2012 - 10:03:25 PDT)
- Ilyas Yildirim (Thu Jun 28 2012 - 15:25:52 PDT)
- Steven M. Graham (Thu Jun 28 2012 - 15:09:38 PDT)
- Jiri Sponer (Sun Jun 24 2012 - 12:39:26 PDT)
- Steven M. Graham (Sun Jun 24 2012 - 10:53:23 PDT)
[AMBER] Reading velocities from netcdf file
- Hemant Gangwar (Tue Jun 26 2012 - 02:22:28 PDT)
- Hemant Gangwar (Tue Jun 26 2012 - 00:31:06 PDT)
[AMBER] Reallocation of memory space
- Debolina Mitra (Mon Jun 04 2012 - 05:38:32 PDT)
[AMBER] Regarding running PME simulation on GPU
- jani vinod (Sun Jun 17 2012 - 19:29:56 PDT)
- Ross Walker (Thu Jun 14 2012 - 04:41:49 PDT)
- jani vinod (Thu Jun 14 2012 - 04:17:55 PDT)
[AMBER] REMD equilibration
- Soumya Lipsa Rath (Sat Jun 16 2012 - 05:05:36 PDT)
- Carlos Simmerling (Sat Jun 16 2012 - 04:03:10 PDT)
- Soumya Lipsa Rath (Fri Jun 15 2012 - 22:33:36 PDT)
- Carlos Simmerling (Fri Jun 15 2012 - 08:09:05 PDT)
- Soumya Lipsa Rath (Fri Jun 15 2012 - 07:08:20 PDT)
- Daniel Roe (Fri Jun 15 2012 - 06:29:03 PDT)
- Jason Swails (Fri Jun 15 2012 - 06:08:21 PDT)
- Carlos Simmerling (Fri Jun 15 2012 - 03:38:11 PDT)
- Daniel Sindhikara (Fri Jun 15 2012 - 02:25:51 PDT)
- Soumya Lipsa Rath (Thu Jun 14 2012 - 20:33:15 PDT)
- Daniel Sindhikara (Thu Jun 14 2012 - 18:36:05 PDT)
- Carlos Simmerling (Thu Jun 14 2012 - 11:11:34 PDT)
- Soumya Lipsa Rath (Sun Jun 10 2012 - 23:15:32 PDT)
- Hai Nguyen (Sat Jun 09 2012 - 21:48:56 PDT)
- Daniel Sindhikara (Sat Jun 09 2012 - 02:56:03 PDT)
- Soumya Lipsa Rath (Fri Jun 08 2012 - 21:10:36 PDT)
- Carlos Simmerling (Fri Jun 08 2012 - 02:59:51 PDT)
- Soumya Lipsa Rath (Thu Jun 07 2012 - 20:58:31 PDT)
[AMBER] REMD structure failure
- Carlos Simmerling (Mon Jun 25 2012 - 09:50:59 PDT)
- Do Yong Kim (Mon Jun 25 2012 - 09:48:02 PDT)
[AMBER] REMD trajectories: Ts -> replicas
- panecka.icm.edu.pl (Thu Jun 28 2012 - 13:42:35 PDT)
[AMBER] Removing finite number of solvent particles from simulation box
- Jason Swails (Thu Jun 07 2012 - 07:23:30 PDT)
- Adam Jion (Wed Jun 06 2012 - 21:49:22 PDT)
- Jason Swails (Wed Jun 06 2012 - 19:31:25 PDT)
- Jason Swails (Wed Jun 06 2012 - 19:31:01 PDT)
- Adam Jion (Wed Jun 06 2012 - 18:12:44 PDT)
[AMBER] RESP charges for single nucleic acid residue
- Yun Shi (Mon Jun 18 2012 - 22:15:16 PDT)
[AMBER] restraining residues with a gpu cluster
- case (Wed Jun 06 2012 - 19:10:24 PDT)
- Tom Patapoff (Wed Jun 06 2012 - 17:50:18 PDT)
[AMBER] rmsd
- Niel Henriksen (Thu Jun 28 2012 - 14:33:34 PDT)
- Wilson, Katie (Thu Jun 28 2012 - 14:20:09 PDT)
- Carlos Simmerling (Thu Jun 28 2012 - 12:53:32 PDT)
- Wilson, Katie (Thu Jun 28 2012 - 12:52:32 PDT)
- Carlos Simmerling (Thu Jun 28 2012 - 12:45:10 PDT)
- Wilson, Katie (Thu Jun 28 2012 - 12:43:26 PDT)
- Carlos Simmerling (Thu Jun 28 2012 - 12:25:10 PDT)
- Wilson, Katie (Thu Jun 28 2012 - 12:22:12 PDT)
[AMBER] rocks cluster: MD is much slower when using more than one node
- Matthew Zwier (Sun Jun 03 2012 - 06:08:09 PDT)
- Junmei Wang (Sat Jun 02 2012 - 07:11:34 PDT)
- case (Sat Jun 02 2012 - 06:06:10 PDT)
- Dmitry Mukha (Sat Jun 02 2012 - 02:35:38 PDT)
- Junmei Wang (Fri Jun 01 2012 - 13:15:56 PDT)
[AMBER] Salt concentration: general question
- Carlos Simmerling (Sat Jun 30 2012 - 07:52:19 PDT)
- Anselm Horn (Sat Jun 30 2012 - 07:20:06 PDT)
[AMBER] Sander Error
- Melissa Buskes (Fri Jun 22 2012 - 01:15:20 PDT)
[AMBER] Sander MMPBSA (EPB) Differences between Amber10 and Amber11
- Ray Luo, Ph.D. (Thu Jun 07 2012 - 16:32:10 PDT)
- Ray Luo, Ph.D. (Thu Jun 07 2012 - 15:02:28 PDT)
- Ray Luo, Ph.D. (Thu Jun 07 2012 - 09:52:12 PDT)
- Damodaran, Komath (Thu Jun 07 2012 - 09:09:16 PDT)
- Bill Miller III (Wed Jun 06 2012 - 08:32:09 PDT)
- Damodaran, Komath (Wed Jun 06 2012 - 08:18:00 PDT)
[AMBER] Sander output Error
- Jason Swails (Tue Jun 19 2012 - 22:01:45 PDT)
- Souvik Sur (Tue Jun 19 2012 - 21:53:32 PDT)
[AMBER] sander termination upon reaching end temperature
- Brandon Sim (Sat Jun 30 2012 - 15:06:49 PDT)
- Ross Walker (Fri Jun 29 2012 - 15:23:35 PDT)
- Brandon Sim (Fri Jun 29 2012 - 15:05:59 PDT)
- Carlos Simmerling (Fri Jun 29 2012 - 04:48:57 PDT)
- Vishal Kumar Jaiswal (Fri Jun 29 2012 - 04:43:25 PDT)
- Vishal Kumar Jaiswal (Fri Jun 29 2012 - 04:42:42 PDT)
- Carlos Simmerling (Fri Jun 29 2012 - 03:42:40 PDT)
- Brandon Sim (Fri Jun 29 2012 - 03:39:01 PDT)
- Carlos Simmerling (Fri Jun 29 2012 - 03:24:38 PDT)
- Brandon Sim (Fri Jun 29 2012 - 03:14:59 PDT)
- Carlos Simmerling (Fri Jun 29 2012 - 02:59:27 PDT)
- Vishal Kumar Jaiswal (Fri Jun 29 2012 - 02:46:43 PDT)
- Brandon Sim (Fri Jun 29 2012 - 02:17:05 PDT)
[AMBER] Script error to restart MD automatically
- Adrian Roitberg (Tue Jun 19 2012 - 06:03:49 PDT)
- Tommy Yap (Tue Jun 19 2012 - 00:40:04 PDT)
- Anselm Horn (Tue Jun 19 2012 - 00:05:01 PDT)
- Tommy Yap (Mon Jun 18 2012 - 21:49:32 PDT)
- Niel Henriksen (Mon Jun 18 2012 - 20:58:36 PDT)
- Tommy Yap (Mon Jun 18 2012 - 20:06:05 PDT)
[AMBER] set box problem
- Jio M (Thu Jun 28 2012 - 08:46:55 PDT)
[AMBER] set box problem: not solved
- Jio M (Fri Jun 29 2012 - 06:19:46 PDT)
[AMBER] Slow jobs
- Ross Walker (Tue Jun 19 2012 - 09:22:57 PDT)
- Cao Yang (Tue Jun 19 2012 - 03:52:20 PDT)
[AMBER] Small molecule simulations
- bmartini (Mon Jun 04 2012 - 22:11:36 PDT)
- Dr. Vitaly V. Chaban (Mon Jun 04 2012 - 22:17:48 PDT)
- Chris Chris (Mon Jun 04 2012 - 21:37:51 PDT)
[AMBER] SOLVED Fwd: Issues with library location on compiling AmberTools12
- Francesco Pietra (Thu Jun 21 2012 - 22:48:30 PDT)
[AMBER] Solvent box specification for sander
- Jason Swails (Thu Jun 21 2012 - 10:41:20 PDT)
- Brandon Sim (Thu Jun 21 2012 - 10:33:47 PDT)
- Jason Swails (Thu Jun 21 2012 - 08:48:49 PDT)
- Brandon Sim (Thu Jun 21 2012 - 08:37:17 PDT)
- Jason Swails (Thu Jun 21 2012 - 06:47:01 PDT)
- Brian Radak (Thu Jun 21 2012 - 06:17:30 PDT)
- Brandon Sim (Thu Jun 21 2012 - 05:31:01 PDT)
[AMBER] Specifying disulfide bonds in a protein model
- David A. Case (Thu Jun 21 2012 - 04:36:30 PDT)
- Anselm Horn (Thu Jun 21 2012 - 03:45:22 PDT)
- Beale, John (Thu Jun 21 2012 - 02:18:09 PDT)
[AMBER] strange ion location
- Albert (Thu Jun 21 2012 - 06:22:07 PDT)
- Albert (Wed Jun 20 2012 - 23:56:01 PDT)
[AMBER] strange POPC under lipids 11 FF
- Vítor Félix (Fri Jun 22 2012 - 05:51:11 PDT)
- Ross Walker (Thu Jun 14 2012 - 07:09:00 PDT)
- Albert (Thu Jun 14 2012 - 06:17:20 PDT)
[AMBER] Switching-off the partial charges
- steinbrt.rci.rutgers.edu (Wed Jun 20 2012 - 00:54:00 PDT)
- David A. Case (Tue Jun 19 2012 - 23:43:39 PDT)
- Daniel Sindhikara (Tue Jun 19 2012 - 23:17:30 PDT)
- Adam Jion (Tue Jun 19 2012 - 22:56:08 PDT)
[AMBER] the problem of cpptraj
- Jason Swails (Sun Jun 24 2012 - 07:43:42 PDT)
- xiaojiong (Sun Jun 24 2012 - 06:06:26 PDT)
[AMBER] The VDWAALS is huge in MMPBSA calculation.
- Jason Swails (Fri Jun 15 2012 - 06:06:41 PDT)
- qiao xue (Fri Jun 15 2012 - 05:25:38 PDT)
- Bill Miller III (Fri Jun 15 2012 - 05:08:20 PDT)
- qiao xue (Fri Jun 15 2012 - 05:01:06 PDT)
- Cao Yang (Wed Jun 13 2012 - 20:11:42 PDT)
- Bill Miller III (Wed Jun 13 2012 - 04:53:23 PDT)
- qiao xue (Tue Jun 12 2012 - 23:32:08 PDT)
- Bill Miller III (Tue Jun 12 2012 - 23:07:19 PDT)
- qiao xue (Tue Jun 12 2012 - 23:03:30 PDT)
[AMBER] TI calculation Amber 12
- steinbrt.rci.rutgers.edu (Thu Jun 21 2012 - 07:12:45 PDT)
- Anna Bauß (Thu Jun 21 2012 - 05:53:54 PDT)
- steinbrt.rci.rutgers.edu (Thu Jun 21 2012 - 04:48:10 PDT)
- Anna Bauß (Thu Jun 21 2012 - 04:31:35 PDT)
- steinbrt.rci.rutgers.edu (Thu Jun 21 2012 - 04:01:07 PDT)
- Anna Bauß (Thu Jun 21 2012 - 02:42:53 PDT)
[AMBER] tleap adds in "missing" terminal hydrogens - how to stop?
- Brandon Sim (Wed Jun 27 2012 - 23:51:42 PDT)
- Jason Swails (Wed Jun 27 2012 - 20:39:43 PDT)
- Brandon Sim (Wed Jun 27 2012 - 20:19:08 PDT)
- Jason Swails (Wed Jun 27 2012 - 19:59:48 PDT)
- case (Wed Jun 27 2012 - 17:44:21 PDT)
- Brandon Sim (Wed Jun 27 2012 - 13:12:50 PDT)
- David A Case (Wed Jun 27 2012 - 12:51:22 PDT)
- Brandon Sim (Wed Jun 27 2012 - 12:11:53 PDT)
- Brandon Sim (Wed Jun 27 2012 - 12:10:20 PDT)
- Brandon Sim (Wed Jun 27 2012 - 12:09:48 PDT)
[AMBER] trajectory imaging results in structural clashes in protein-ligand complexes
- Carlos Simmerling (Fri Jun 29 2012 - 07:43:37 PDT)
- Harald Lanig (Fri Jun 29 2012 - 07:42:12 PDT)
[AMBER] Trouble calculating free energy
- bmartini (Sat Jun 02 2012 - 06:43:14 PDT)
- Aldo Segura (Fri Jun 01 2012 - 22:48:34 PDT)
- steinbrt.rci.rutgers.edu (Fri Jun 01 2012 - 01:04:12 PDT)
[AMBER] TUTORIAL A1: Protein that Contains Non-Standard Residues
- sudipta (Thu Jun 14 2012 - 13:20:31 PDT)
[AMBER] umbrella sampling -- centroid or center of mass
- David A. Case (Fri Jun 15 2012 - 18:21:13 PDT)
- Junjian Miao (Fri Jun 15 2012 - 06:24:53 PDT)
[AMBER] undefined reference error in compiling
- Xin Geng (Mon Jun 18 2012 - 13:34:10 PDT)
- Jason Swails (Fri Jun 15 2012 - 19:55:28 PDT)
- David A. Case (Fri Jun 15 2012 - 18:24:38 PDT)
- Jason Swails (Fri Jun 15 2012 - 10:58:04 PDT)
- Xin Geng (Fri Jun 15 2012 - 10:36:02 PDT)
- case (Thu Jun 14 2012 - 18:35:33 PDT)
- Jason Swails (Thu Jun 14 2012 - 18:12:51 PDT)
- Ben Roberts (Thu Jun 14 2012 - 18:12:45 PDT)
- Xin Geng (Thu Jun 14 2012 - 17:52:18 PDT)
[AMBER] unfolding with iwrap=1, 500K heating is enough?
- Jason Swails (Mon Jun 18 2012 - 06:40:04 PDT)
- Chinh Su Tran To (Sun Jun 17 2012 - 20:05:40 PDT)
- Carlos Simmerling (Thu Jun 14 2012 - 08:58:18 PDT)
- Chinh Su Tran To (Sun Jun 10 2012 - 23:52:01 PDT)
- Carlos Simmerling (Fri Jun 08 2012 - 02:57:06 PDT)
- Chinh Su Tran To (Thu Jun 07 2012 - 20:17:15 PDT)
[AMBER] unit of energy
- Nan Li (Wed Jun 13 2012 - 08:41:24 PDT)
[AMBER] up coming workshop?
- Albert (Fri Jun 08 2012 - 02:51:44 PDT)
- Albert (Fri Jun 08 2012 - 00:17:11 PDT)
- Ross Walker (Thu Jun 07 2012 - 13:37:01 PDT)
- Albert (Thu Jun 07 2012 - 10:06:55 PDT)
[AMBER] update for POPE test
- Åge Skjevik (Fri Jun 29 2012 - 07:40:36 PDT)
- Albert (Fri Jun 29 2012 - 07:16:46 PDT)
- Sarah Witzke (Fri Jun 29 2012 - 05:55:35 PDT)
- Åge Skjevik (Fri Jun 29 2012 - 05:56:31 PDT)
- Vlad Cojocaru (Fri Jun 29 2012 - 05:52:57 PDT)
- Albert (Fri Jun 29 2012 - 05:32:16 PDT)
- Albert (Fri Jun 29 2012 - 05:28:44 PDT)
[AMBER] using "append" in trajout
- Daniel Roe (Wed Jun 27 2012 - 05:51:56 PDT)
- Mahendra B Thapa (Tue Jun 26 2012 - 09:46:23 PDT)
[AMBER] using bellymask and group specification together
- case (Mon Jun 25 2012 - 18:03:22 PDT)
- Sajeewa Pemasinghe (Mon Jun 25 2012 - 14:29:36 PDT)
[AMBER] vacuum simulation fails using pmemd
- g t (Sat Jun 23 2012 - 10:48:44 PDT)
- Jason Swails (Fri Jun 22 2012 - 08:14:48 PDT)
- g t (Fri Jun 22 2012 - 04:12:04 PDT)
[AMBER] valence not found for for [Na+ ]
- Daniel Roe (Mon Jun 25 2012 - 19:35:20 PDT)
- Mahendra B Thapa (Mon Jun 25 2012 - 12:41:26 PDT)
[AMBER] Value of internal dielectric constant ? for per residue decomposition free energy calculation using MMGBSA method
- Jignesh Patel (Tue Jun 12 2012 - 10:16:57 PDT)
- Jason Swails (Tue Jun 12 2012 - 04:25:02 PDT)
- Jignesh Patel (Tue Jun 12 2012 - 04:13:49 PDT)
[AMBER] warning during nmode calulation - Not all of your snapshots minimized within tolerable limits for nmode
- Sangita Kachhap (Thu Jun 28 2012 - 02:28:09 PDT)
- Bill Miller III (Fri Jun 22 2012 - 11:11:53 PDT)
- Sangita Kachhap (Fri Jun 22 2012 - 03:55:28 PDT)
[AMBER] what is vlimit error?
- Scott Brozell (Thu Jun 14 2012 - 01:05:45 PDT)
- David A Case (Wed Jun 13 2012 - 04:59:09 PDT)
- Scott Brozell (Wed Jun 13 2012 - 00:33:14 PDT)
- Sanjib Paul (Tue Jun 12 2012 - 23:19:38 PDT)
[AMBER] what version of xcode are you using?
- Jonathan Gough (Fri Jun 08 2012 - 08:36:22 PDT)
- Jason Swails (Fri Jun 08 2012 - 08:34:22 PDT)
- Jonathan Gough (Fri Jun 08 2012 - 08:28:04 PDT)
- Jason Swails (Fri Jun 08 2012 - 08:06:30 PDT)
- Jonathan Gough (Fri Jun 08 2012 - 06:59:03 PDT)
- Jason Swails (Fri Jun 08 2012 - 06:25:17 PDT)
- Jonathan Gough (Fri Jun 08 2012 - 05:51:06 PDT)
- Jonathan Gough (Fri Jun 08 2012 - 05:05:46 PDT)
- Jason Swails (Fri Jun 08 2012 - 05:01:19 PDT)
- Jonathan Gough (Fri Jun 08 2012 - 04:56:01 PDT)
- Jason Swails (Thu Jun 07 2012 - 12:04:36 PDT)
- Jonathan Gough (Thu Jun 07 2012 - 11:38:13 PDT)
[AMBER] where is velocity information?
- Brian Radak (Wed Jun 13 2012 - 06:26:39 PDT)
- Albert (Tue Jun 12 2012 - 23:31:40 PDT)
[AMBER] whether it is proper to strip DPPCs
- xiaojiong (Thu Jun 14 2012 - 05:30:26 PDT)
[AMBER] Which server can give the series of PDB files for the energy equivalent conformations
- Acoot Brett (Wed Jun 27 2012 - 17:30:16 PDT)
[AMBER] Why calcualted energy difference betwwen MM-PBSA and MM-GBSA is so large
- Delwar Hossain (Wed Jun 06 2012 - 13:01:20 PDT)
[AMBER] why cut off is so small for CUDA running?
- Ross Walker (Tue Jun 19 2012 - 09:34:58 PDT)
- Martin Andersson (Tue Jun 19 2012 - 04:45:45 PDT)
- Ross Walker (Sun Jun 17 2012 - 21:47:47 PDT)
- Scott Le Grand (Sun Jun 17 2012 - 18:14:55 PDT)
- Daniel Roe (Fri Jun 15 2012 - 06:07:48 PDT)
- Albert (Fri Jun 15 2012 - 05:18:00 PDT)
parameters and charges for R and S Configurations
- Jio M (Mon Jun 11 2012 - 14:36:08 PDT)
set box problem
- Jio M (Fri Jun 29 2012 - 20:29:10 PDT)
- David A Case (Fri Jun 29 2012 - 09:02:01 PDT)
- David A Case (Fri Jun 29 2012 - 06:46:55 PDT)
- Jio M (Fri Jun 29 2012 - 06:00:23 PDT)

Amber Archive Jun 2012 by subject