Amber Archive Apr 2015 by subject
574 messages
:
Starting
Tue Mar 31 2015 - 20:30:03 PDT,
Ending
Thu Apr 30 2015 - 16:00:02 PDT
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[AMBER] a question for hydrocarbons simulation using amber FF
Nahid Khiabani
(Sun Apr 12 2015 - 06:22:16 PDT)
David A Case
(Sun Apr 12 2015 - 06:18:19 PDT)
David A Case
(Sun Apr 12 2015 - 06:04:14 PDT)
Nahid Khiabani
(Sun Apr 12 2015 - 04:50:51 PDT)
Marc van der Kamp
(Sun Apr 12 2015 - 04:12:14 PDT)
Nahid Khiabani
(Sun Apr 12 2015 - 03:53:54 PDT)
hannes.loeffler.stfc.ac.uk
(Sun Apr 12 2015 - 03:50:24 PDT)
Nahid Khiabani
(Sun Apr 12 2015 - 03:33:15 PDT)
Nahid Khiabani
(Sat Apr 11 2015 - 00:09:14 PDT)
Nahid Khiabani
(Thu Apr 09 2015 - 13:33:43 PDT)
[AMBER] AHTECHAMBER - G09
Ayesha Fatima
(Wed Apr 08 2015 - 07:33:47 PDT)
Sanja Zivanovic
(Wed Apr 08 2015 - 06:33:10 PDT)
[AMBER] Alanin scanning MMGBSA.py error: TypeError: not all arguments converted during string formatting
Jason Swails
(Fri Apr 17 2015 - 04:56:36 PDT)
maryam azimzadehirani
(Fri Apr 17 2015 - 01:38:21 PDT)
Jason Swails
(Thu Apr 16 2015 - 06:33:00 PDT)
maryam azimzadehirani
(Thu Apr 16 2015 - 00:06:05 PDT)
[AMBER] all in one pc for MD simulation calculations
Jason Swails
(Thu Apr 16 2015 - 07:57:55 PDT)
Atila Petrosian
(Thu Apr 16 2015 - 07:50:45 PDT)
[AMBER] AMBER 14 installation problem
Sanjib Paul
(Thu Apr 23 2015 - 06:27:33 PDT)
Jason Swails
(Thu Apr 23 2015 - 03:50:59 PDT)
Sanjib Paul
(Wed Apr 22 2015 - 22:49:14 PDT)
[AMBER] Amber GPU Segmentation fault
AJ Venkatakrishnan
(Fri Apr 24 2015 - 19:02:05 PDT)
Ross Walker
(Tue Apr 21 2015 - 16:06:21 PDT)
AJ Venkatakrishnan
(Tue Apr 21 2015 - 15:29:31 PDT)
[AMBER] AMBER parametrization questions
Carlos Simmerling
(Mon Apr 13 2015 - 06:36:12 PDT)
Jeffrey Teillet
(Mon Apr 13 2015 - 06:20:11 PDT)
[AMBER] amber14 errors
Novosielski, Ryan
(Thu Apr 02 2015 - 12:10:29 PDT)
[AMBER] AMBER14 pmemd.cuda.MPI : *** in mdout files
Ross Walker
(Fri Apr 03 2015 - 22:18:58 PDT)
Himanshu Joshi
(Tue Mar 31 2015 - 21:13:02 PDT)
Himanshu Joshi
(Tue Mar 31 2015 - 20:32:38 PDT)
[AMBER] Amino acid as ligand
Jason Swails
(Sat Apr 11 2015 - 21:01:58 PDT)
Dhiraj Srivastava
(Sat Apr 11 2015 - 20:06:20 PDT)
[AMBER] Antechamber Algorithm for Atom Type
Robert Molt
(Tue Apr 28 2015 - 17:42:08 PDT)
Jason Swails
(Tue Apr 28 2015 - 07:14:41 PDT)
Hannes Loeffler
(Tue Apr 28 2015 - 07:08:23 PDT)
Hannes Loeffler
(Tue Apr 28 2015 - 07:06:14 PDT)
Jason Swails
(Tue Apr 28 2015 - 06:56:02 PDT)
Robert Molt
(Tue Apr 28 2015 - 06:51:08 PDT)
Hannes Loeffler
(Tue Apr 28 2015 - 06:29:57 PDT)
Robert Molt
(Tue Apr 28 2015 - 06:03:24 PDT)
hannes.loeffler.stfc.ac.uk
(Mon Apr 27 2015 - 23:21:32 PDT)
Robert Molt
(Mon Apr 27 2015 - 18:19:57 PDT)
[AMBER] Any timeline for TI on GPU's?
Ross Walker
(Wed Apr 22 2015 - 23:10:42 PDT)
filip fratev
(Wed Apr 22 2015 - 11:01:45 PDT)
Ucisik, Melek Nihan
(Wed Apr 22 2015 - 09:39:56 PDT)
[AMBER] Arrangement of molecules in 3D packed state
jacob wick
(Thu Apr 23 2015 - 10:46:39 PDT)
jacob wick
(Thu Apr 23 2015 - 10:43:11 PDT)
Pawel Janowski
(Thu Apr 23 2015 - 07:57:12 PDT)
David A Case
(Thu Apr 23 2015 - 07:31:08 PDT)
jacob wick
(Thu Apr 23 2015 - 01:59:59 PDT)
David A Case
(Wed Apr 22 2015 - 08:13:29 PDT)
jacob wick
(Tue Apr 21 2015 - 01:16:25 PDT)
David A Case
(Sun Apr 12 2015 - 19:50:34 PDT)
Bill Ross
(Sun Apr 12 2015 - 17:04:50 PDT)
jacob wick
(Sun Apr 12 2015 - 11:30:25 PDT)
[AMBER] ATTN needs revision
David A Case
(Wed Apr 22 2015 - 08:08:52 PDT)
Sanja Zivanovic
(Tue Apr 21 2015 - 08:13:35 PDT)
[AMBER] Bad atom Type in MMPBSA.py
Kenneth Huang
(Sun Apr 12 2015 - 12:15:48 PDT)
wjli
(Sun Apr 12 2015 - 00:19:24 PDT)
Kenneth Huang
(Sat Apr 11 2015 - 11:17:42 PDT)
wjli
(Fri Apr 10 2015 - 19:35:15 PDT)
[AMBER] barosts command in amber 12
Jason Swails
(Sun Apr 05 2015 - 17:33:52 PDT)
Chris Gaughan
(Sun Apr 05 2015 - 11:04:52 PDT)
[AMBER] Batch leap error!
Hector A. Baldoni
(Fri Apr 17 2015 - 09:16:25 PDT)
Hannes Loeffler
(Fri Apr 17 2015 - 08:52:22 PDT)
Pallavi Mohanty
(Fri Apr 17 2015 - 08:45:57 PDT)
Jason Swails
(Fri Apr 17 2015 - 06:42:29 PDT)
Hannes Loeffler
(Fri Apr 17 2015 - 06:31:29 PDT)
hannes.loeffler.stfc.ac.uk
(Fri Apr 17 2015 - 05:07:47 PDT)
Jason Swails
(Fri Apr 17 2015 - 05:12:29 PDT)
Jason Swails
(Fri Apr 17 2015 - 05:07:17 PDT)
Pallavi Mohanty
(Fri Apr 17 2015 - 04:59:43 PDT)
Hannes Loeffler
(Fri Apr 17 2015 - 04:17:59 PDT)
Pallavi Mohanty
(Fri Apr 17 2015 - 04:02:00 PDT)
[AMBER] Boltzman Weights from MD trajectory
Emilio Angelina
(Tue Apr 07 2015 - 13:22:24 PDT)
Jason Swails
(Tue Apr 07 2015 - 11:41:36 PDT)
Emilio Angelina
(Tue Apr 07 2015 - 11:33:33 PDT)
[AMBER] Build long polymer from the monomer using Xleap
James Starlight
(Fri Apr 10 2015 - 04:40:12 PDT)
FyD
(Mon Apr 06 2015 - 22:52:51 PDT)
Karl Kirschner
(Thu Apr 02 2015 - 07:39:46 PDT)
James Starlight
(Thu Apr 02 2015 - 07:08:54 PDT)
Karl Kirschner
(Thu Apr 02 2015 - 06:23:42 PDT)
James Starlight
(Thu Apr 02 2015 - 05:41:24 PDT)
[AMBER] Bursary deadline, May 15, 2015: Drug Discovery Workshops Canada
Thomas Exner
(Thu Apr 30 2015 - 13:01:24 PDT)
[AMBER] Bursary deadline, May 15, 2015: Drug Discovery Workshops Milan
Thomas Exner
(Thu Apr 30 2015 - 12:59:52 PDT)
[AMBER] Calculating Cp values from NPT simulations using ptraj
Daniel Roe
(Tue Apr 21 2015 - 11:01:18 PDT)
Vivek Shankar Bharadwaj
(Tue Apr 14 2015 - 14:42:13 PDT)
[AMBER] Calculating protein center of mass (COM) using vector command
George Green
(Tue Apr 07 2015 - 08:39:38 PDT)
Daniel Roe
(Tue Apr 07 2015 - 08:30:53 PDT)
George Green
(Tue Apr 07 2015 - 07:51:11 PDT)
[AMBER] Carbon nanotube simulation
Pierre Bertin
(Fri Apr 17 2015 - 08:32:06 PDT)
Daniel Roe
(Fri Apr 17 2015 - 07:00:46 PDT)
Karl Kirschner
(Fri Apr 17 2015 - 00:32:56 PDT)
Pierre Bertin
(Thu Apr 16 2015 - 23:51:08 PDT)
[AMBER] CENTOS 6.6 :ERROR - INSTALLATION OF AMBERTOOLS14/AMBER14
Jason Swails
(Thu Apr 23 2015 - 03:42:56 PDT)
vitonoja.yahoo.com
(Wed Apr 22 2015 - 20:06:11 PDT)
[AMBER] Charmm force field parameters in Amber
Jason Swails
(Mon Apr 13 2015 - 06:47:47 PDT)
anu chandra
(Mon Apr 13 2015 - 06:33:30 PDT)
[AMBER] charmmlipid2amber.py error
Gözde YALÇIN
(Wed Apr 29 2015 - 00:03:40 PDT)
Jason Swails
(Sat Apr 25 2015 - 13:48:03 PDT)
Gözde YALÇIN
(Sat Apr 25 2015 - 11:39:33 PDT)
[AMBER] charmmlipid2amber2.py error
Michele Bonus
(Sat Apr 25 2015 - 06:10:25 PDT)
Gözde YALÇIN
(Sat Apr 25 2015 - 04:35:51 PDT)
[AMBER] close contacts in equilibrated structure
Asmita Gupta
(Sat Apr 25 2015 - 14:59:35 PDT)
Jason Swails
(Sat Apr 25 2015 - 13:40:35 PDT)
Asmita Gupta
(Sat Apr 25 2015 - 08:37:25 PDT)
[AMBER] COM distance restraints and pmemd.cuda
Ilyas Yildirim
(Tue Apr 07 2015 - 15:30:26 PDT)
David A Case
(Tue Apr 07 2015 - 10:39:24 PDT)
Ilyas Yildirim
(Tue Apr 07 2015 - 10:12:51 PDT)
[AMBER] Community network analysis for the Amber trajectories
James Starlight
(Wed Apr 15 2015 - 05:39:03 PDT)
Vlad Cojocaru
(Tue Apr 14 2015 - 12:19:13 PDT)
Vlad Cojocaru
(Tue Apr 14 2015 - 12:11:56 PDT)
James Starlight
(Tue Apr 14 2015 - 11:32:04 PDT)
Daniel Roe
(Tue Apr 14 2015 - 08:59:51 PDT)
James Starlight
(Tue Apr 14 2015 - 07:25:27 PDT)
[AMBER] Could anyone tell me how to run targeted MD correctly
肖立
(Fri Apr 17 2015 - 11:04:29 PDT)
肖立
(Fri Apr 17 2015 - 11:03:23 PDT)
Carlos Simmerling
(Fri Apr 17 2015 - 10:17:19 PDT)
肖立
(Fri Apr 17 2015 - 10:10:10 PDT)
Carlos Simmerling
(Fri Apr 17 2015 - 05:24:37 PDT)
肖立
(Thu Apr 16 2015 - 23:45:08 PDT)
[AMBER] cpptraj V14.25 issues with old Amber topology files (Amber 11)
Daniel Roe
(Mon Apr 27 2015 - 10:35:54 PDT)
CHAMI F.
(Mon Apr 27 2015 - 10:31:53 PDT)
Daniel Roe
(Mon Apr 27 2015 - 08:36:43 PDT)
Jason Swails
(Mon Apr 27 2015 - 08:22:29 PDT)
CHAMI F.
(Mon Apr 27 2015 - 07:11:32 PDT)
[AMBER] cpptraj write data from runanalysis
Gard Nelson
(Fri Apr 10 2015 - 15:25:08 PDT)
Daniel Roe
(Fri Apr 10 2015 - 13:29:14 PDT)
Gard Nelson
(Fri Apr 10 2015 - 11:29:45 PDT)
[AMBER] cpptraj writting box coordinates issue
CHAMI F.
(Mon Apr 20 2015 - 08:24:43 PDT)
Daniel Roe
(Mon Apr 20 2015 - 08:04:46 PDT)
CHAMI F.
(Mon Apr 20 2015 - 08:00:09 PDT)
[AMBER] defining residues in steered molecular dynamics
Sourav Purohit
(Wed Apr 08 2015 - 09:08:25 PDT)
Ayesha Fatima
(Wed Apr 08 2015 - 07:57:53 PDT)
[AMBER] deletion of H atoms for pdb file
Daniel Roe
(Thu Apr 16 2015 - 12:38:54 PDT)
hannes.loeffler.stfc.ac.uk
(Thu Apr 16 2015 - 12:16:34 PDT)
[AMBER] Deletion of H atoms from pdb file used for MD simulations
Daniel Roe
(Wed Apr 15 2015 - 08:02:22 PDT)
Jason Swails
(Wed Apr 15 2015 - 06:05:11 PDT)
Sofia Vasilakaki
(Wed Apr 15 2015 - 05:46:22 PDT)
Hannes Loeffler
(Wed Apr 15 2015 - 03:49:09 PDT)
suma jayakrishnan
(Wed Apr 15 2015 - 03:21:20 PDT)
Ashutosh Shandilya
(Wed Apr 15 2015 - 02:19:03 PDT)
muhammad tahir ayub
(Tue Apr 14 2015 - 23:35:51 PDT)
[AMBER] Diffusion constant calculation
Daniel Roe
(Thu Apr 16 2015 - 07:44:41 PDT)
pooja chahal
(Wed Apr 15 2015 - 20:42:21 PDT)
Daniel Roe
(Wed Apr 15 2015 - 10:13:01 PDT)
pooja chahal
(Wed Apr 15 2015 - 05:25:58 PDT)
Daniel Roe
(Tue Apr 14 2015 - 07:06:05 PDT)
pooja chahal
(Mon Apr 13 2015 - 21:42:24 PDT)
Daniel Roe
(Mon Apr 13 2015 - 08:42:35 PDT)
pooja chahal
(Thu Apr 09 2015 - 23:20:24 PDT)
[AMBER] dispersion for QM/MM missing parameters
Jorgen Simonsen
(Wed Apr 29 2015 - 00:17:16 PDT)
[AMBER] DNA partial charges in Amber library
Thomas Cheatham
(Thu Apr 23 2015 - 22:54:28 PDT)
jacob wick
(Thu Apr 23 2015 - 22:23:08 PDT)
[AMBER] Does atomicflut byres report the fluctuations of the residue CM?
Jose Borreguero
(Mon Apr 13 2015 - 09:01:59 PDT)
Daniel Roe
(Mon Apr 13 2015 - 08:49:11 PDT)
Jose Borreguero
(Fri Apr 10 2015 - 15:44:38 PDT)
[AMBER] EGB and EEL Values in MM-GBSA -reg
Jason Swails
(Tue Apr 28 2015 - 11:54:37 PDT)
Muthukumaran R
(Tue Apr 28 2015 - 11:03:58 PDT)
[AMBER] EGB and ESCF might not be converged if the net charge not equal to 0 in the QM/MM-GBSA
Ross Walker
(Mon Apr 06 2015 - 09:21:03 PDT)
psu4.uic.edu
(Sun Apr 05 2015 - 17:35:39 PDT)
Ross Walker
(Fri Apr 03 2015 - 15:57:23 PDT)
psu4.uic.edu
(Fri Apr 03 2015 - 15:48:37 PDT)
Gerald Monard
(Thu Apr 02 2015 - 01:42:11 PDT)
psu4.uic.edu
(Thu Apr 02 2015 - 00:27:31 PDT)
[AMBER] Energy drift issue
Jason Swails
(Tue Apr 07 2015 - 13:09:14 PDT)
Steven Ramsey
(Tue Apr 07 2015 - 12:52:55 PDT)
[AMBER] Error
David A Case
(Sun Apr 12 2015 - 06:14:12 PDT)
Adnan Gulzar
(Sat Apr 11 2015 - 15:18:53 PDT)
[AMBER] error **** in output file with wrapping first molecule on GPU
Gerald Monard
(Fri Apr 03 2015 - 14:50:15 PDT)
Gerald Monard
(Fri Apr 03 2015 - 05:15:53 PDT)
Jason Swails
(Thu Apr 02 2015 - 11:35:14 PDT)
Jason Swails
(Thu Apr 02 2015 - 10:27:21 PDT)
Quynh Vo
(Thu Apr 02 2015 - 09:41:23 PDT)
Gerald Monard
(Thu Apr 02 2015 - 00:13:44 PDT)
Quynh Vo
(Wed Apr 01 2015 - 23:00:08 PDT)
[AMBER] error generating P450 prmtop incrd file
Vaibhav Dixit
(Thu Apr 09 2015 - 02:22:29 PDT)
Jason Swails
(Wed Apr 08 2015 - 10:08:58 PDT)
Jason Swails
(Wed Apr 08 2015 - 10:06:43 PDT)
Vaibhav Dixit
(Wed Apr 08 2015 - 08:33:48 PDT)
Mark Williamson
(Tue Apr 07 2015 - 07:29:00 PDT)
Daniel Roe
(Tue Apr 07 2015 - 07:27:11 PDT)
Jason Swails
(Tue Apr 07 2015 - 06:01:29 PDT)
Vaibhav Dixit
(Tue Apr 07 2015 - 05:54:02 PDT)
David A Case
(Tue Apr 07 2015 - 05:10:39 PDT)
Vaibhav Dixit
(Tue Apr 07 2015 - 04:54:14 PDT)
[AMBER] error in amber installation
David A Case
(Tue Apr 28 2015 - 05:14:30 PDT)
Atila Petrosian
(Tue Apr 28 2015 - 04:14:55 PDT)
[AMBER] error in minimization
Jason Swails
(Tue Apr 14 2015 - 10:03:01 PDT)
Carlos Romero
(Tue Apr 14 2015 - 09:52:28 PDT)
Jason Swails
(Tue Apr 14 2015 - 09:01:14 PDT)
Carlos Romero
(Tue Apr 14 2015 - 08:55:38 PDT)
Carlos Romero
(Mon Apr 13 2015 - 10:29:09 PDT)
Jason Swails
(Mon Apr 13 2015 - 10:26:09 PDT)
Carlos Romero
(Mon Apr 13 2015 - 10:23:07 PDT)
Jason Swails
(Mon Apr 13 2015 - 10:11:01 PDT)
Carlos Romero
(Mon Apr 13 2015 - 10:00:28 PDT)
Jason Swails
(Mon Apr 13 2015 - 06:43:21 PDT)
Carlos Romero
(Mon Apr 13 2015 - 06:30:20 PDT)
David A Case
(Mon Apr 13 2015 - 04:25:04 PDT)
Vaibhav Dixit
(Mon Apr 13 2015 - 03:18:02 PDT)
Bill Ross
(Sun Apr 12 2015 - 21:20:41 PDT)
Carlos Romero
(Sun Apr 12 2015 - 20:18:37 PDT)
David A Case
(Sun Apr 12 2015 - 19:52:55 PDT)
Carlos Romero
(Sun Apr 12 2015 - 16:45:38 PDT)
Bill Ross
(Sun Apr 12 2015 - 16:06:22 PDT)
Carlos Romero
(Sun Apr 12 2015 - 12:05:08 PDT)
Bill Ross
(Sun Apr 12 2015 - 09:53:30 PDT)
Carlos Romero
(Sun Apr 12 2015 - 08:37:00 PDT)
David A Case
(Sun Apr 12 2015 - 06:06:58 PDT)
Carlos Romero
(Sat Apr 11 2015 - 22:25:53 PDT)
Bill Ross
(Sat Apr 11 2015 - 21:03:58 PDT)
Carlos Romero
(Sat Apr 11 2015 - 13:55:32 PDT)
[AMBER] Error in tutorial A16, Amber 14
Benjamin D Madej
(Thu Apr 09 2015 - 13:28:19 PDT)
Michael Shokhen
(Thu Apr 09 2015 - 03:14:54 PDT)
Benjamin D Madej
(Wed Apr 08 2015 - 20:15:08 PDT)
Michael Shokhen
(Tue Apr 07 2015 - 23:16:48 PDT)
[AMBER] Error message in Amber14 tutorial A16
Michael Shokhen
(Tue Apr 07 2015 - 12:57:12 PDT)
[AMBER] Error while running MMPBSA
Kenneth Huang
(Fri Apr 03 2015 - 08:01:26 PDT)
Shreeramesh
(Fri Apr 03 2015 - 02:24:10 PDT)
Bill Ross
(Thu Apr 02 2015 - 08:31:25 PDT)
Kenneth Huang
(Thu Apr 02 2015 - 08:25:34 PDT)
Shreeramesh
(Thu Apr 02 2015 - 08:15:21 PDT)
Kenneth Huang
(Thu Apr 02 2015 - 07:57:33 PDT)
Shreeramesh
(Thu Apr 02 2015 - 07:47:42 PDT)
Jason Swails
(Thu Apr 02 2015 - 05:40:32 PDT)
Shreeramesh
(Thu Apr 02 2015 - 00:00:59 PDT)
[AMBER] Error with quasi-harmonic MMPBSA.py calculations
Jason Swails
(Thu Apr 23 2015 - 03:55:19 PDT)
Abhishek TYAGI
(Thu Apr 23 2015 - 00:56:00 PDT)
Jason Swails
(Fri Apr 17 2015 - 08:43:03 PDT)
Abhishek TYAGI
(Fri Apr 17 2015 - 08:30:04 PDT)
Jason Swails
(Thu Apr 16 2015 - 06:40:26 PDT)
Abhishek TYAGI
(Wed Apr 15 2015 - 21:26:20 PDT)
[AMBER] Error: Unable to run flex; this is required for NAB and antechamber Please check your PATH, or install the program
vijay kumar narsapuram
(Fri Apr 24 2015 - 07:52:10 PDT)
Jason Swails
(Fri Apr 24 2015 - 04:59:14 PDT)
vijay kumar narsapuram
(Thu Apr 23 2015 - 12:56:43 PDT)
Jason Swails
(Thu Apr 23 2015 - 12:19:45 PDT)
Jason Swails
(Thu Apr 23 2015 - 11:26:29 PDT)
vijay kumar narsapuram
(Thu Apr 23 2015 - 09:50:14 PDT)
Jason Swails
(Thu Apr 23 2015 - 05:06:05 PDT)
vijay kumar narsapuram
(Thu Apr 23 2015 - 04:48:19 PDT)
vijay kumar narsapuram
(Thu Apr 23 2015 - 04:02:01 PDT)
Jason Swails
(Thu Apr 23 2015 - 03:59:32 PDT)
vijay kumar narsapuram
(Thu Apr 23 2015 - 03:15:09 PDT)
[AMBER] Evaluating hydrogen boding lifetime
Vijay Achari
(Fri Apr 17 2015 - 20:40:52 PDT)
Daniel Roe
(Fri Apr 17 2015 - 07:12:07 PDT)
Vijay Achari
(Thu Apr 16 2015 - 22:47:05 PDT)
Daniel Roe
(Thu Apr 16 2015 - 07:41:21 PDT)
Vijay Achari
(Wed Apr 15 2015 - 23:41:54 PDT)
[AMBER] Force Field Parameters for Monoamino Acids at acidic and basic conditions?
Jason Swails
(Fri Apr 10 2015 - 03:12:25 PDT)
Gerald Monard
(Fri Apr 10 2015 - 00:25:31 PDT)
Alain Chaumont
(Fri Apr 10 2015 - 00:08:21 PDT)
[AMBER] Free energy calculation of ligand binding energy: Thermodynamic integration - long range dispersion correction - recalculate trajectory with different potential
Hannes Loeffler
(Thu Apr 02 2015 - 04:31:11 PDT)
vladimir.palivec.marge.uochb.cas.cz
(Thu Apr 02 2015 - 03:57:35 PDT)
[AMBER] Free energy calculation of ligand binding energy: Thermodynamic integration - pmemd - single topology - vdw
hannes.loeffler.stfc.ac.uk
(Sat Apr 25 2015 - 07:46:20 PDT)
vladimir.palivec.marge.uochb.cas.cz
(Sat Apr 25 2015 - 04:58:53 PDT)
hannes.loeffler.stfc.ac.uk
(Thu Apr 23 2015 - 09:04:34 PDT)
vladimir.palivec.marge.uochb.cas.cz
(Thu Apr 23 2015 - 08:26:11 PDT)
[AMBER] Fwd: Tleap atom type - template not found
David A Case
(Tue Apr 28 2015 - 04:59:24 PDT)
Balaji Selvam
(Mon Apr 27 2015 - 23:02:29 PDT)
[AMBER] Help regarding appropriate analysis for correlated motion using cpptraj
Kshatresh Dutta Dubey
(Wed Apr 01 2015 - 07:59:14 PDT)
Jason Swails
(Wed Apr 01 2015 - 07:49:17 PDT)
Kshatresh Dutta Dubey
(Wed Apr 01 2015 - 07:42:50 PDT)
Jason Swails
(Wed Apr 01 2015 - 06:04:26 PDT)
[AMBER] How to obtain potential energy using mdcrd trajectories in AMBER12
Gerald Monard
(Fri Apr 03 2015 - 08:44:24 PDT)
Jason Swails
(Fri Apr 03 2015 - 07:07:47 PDT)
Brian Radak
(Thu Apr 02 2015 - 13:49:14 PDT)
Jason Swails
(Thu Apr 02 2015 - 13:12:09 PDT)
Brian Radak
(Thu Apr 02 2015 - 12:06:23 PDT)
[AMBER] How to resolve the problem when amber14 configured with cuda 6.5
Jason Swails
(Sun Apr 19 2015 - 12:29:51 PDT)
金毅
(Sat Apr 18 2015 - 06:35:29 PDT)
金毅
(Sat Apr 18 2015 - 04:50:02 PDT)
Jason Swails
(Sat Apr 18 2015 - 04:48:50 PDT)
Ross Walker
(Sat Apr 18 2015 - 01:53:07 PDT)
金毅
(Fri Apr 17 2015 - 23:28:41 PDT)
[AMBER] how to run non standard simulation
David A Case
(Mon Apr 27 2015 - 14:51:35 PDT)
muhammad tahir ayub
(Mon Apr 27 2015 - 11:39:46 PDT)
[AMBER] How to use the mmpbsa.py to calcualte the free energy of a modified protein ?
Jason Swails
(Tue Apr 14 2015 - 07:31:28 PDT)
windy
(Fri Apr 10 2015 - 21:35:39 PDT)
Jason Swails
(Fri Apr 10 2015 - 03:09:31 PDT)
windy
(Thu Apr 09 2015 - 19:29:59 PDT)
[AMBER] hydrogen bond analysis using cpptraj in amber tools 14
Daniel Roe
(Tue Apr 14 2015 - 06:56:04 PDT)
Atila Petrosian
(Tue Apr 14 2015 - 01:25:27 PDT)
[AMBER] In MMPBSY.py , how to set interval value when large conformation change ?
windy
(Wed Apr 22 2015 - 21:05:50 PDT)
Jason Swails
(Wed Apr 22 2015 - 03:59:58 PDT)
windy
(Tue Apr 21 2015 - 18:58:22 PDT)
Jason Swails
(Mon Apr 20 2015 - 11:47:27 PDT)
George Tzotzos
(Mon Apr 20 2015 - 11:20:36 PDT)
Jason Swails
(Mon Apr 20 2015 - 06:09:45 PDT)
windy
(Mon Apr 20 2015 - 01:41:27 PDT)
[AMBER] install Amber 11 and AmberTools 1.5 on CentoS 6.3
Jason Swails
(Wed Apr 22 2015 - 11:08:15 PDT)
Hai Nguyen
(Wed Apr 22 2015 - 10:49:57 PDT)
Atila Petrosian
(Wed Apr 22 2015 - 10:47:31 PDT)
Jason Swails
(Wed Apr 22 2015 - 04:05:50 PDT)
Atila Petrosian
(Tue Apr 21 2015 - 21:18:05 PDT)
Jason Swails
(Tue Apr 21 2015 - 12:23:12 PDT)
Atila Petrosian
(Tue Apr 21 2015 - 12:02:46 PDT)
[AMBER] intercalations
Bill Ross
(Sun Apr 12 2015 - 09:50:02 PDT)
David A Case
(Sun Apr 12 2015 - 05:57:54 PDT)
Arjun Sharma
(Fri Apr 10 2015 - 16:36:30 PDT)
[AMBER] Invitation to Computational Chemical Biology Conference (Aug 6th to 9th 2015), Cairns, Australia (http://tinyurl.com/nyblv7o)
Ross Walker
(Fri Apr 10 2015 - 15:25:23 PDT)
[AMBER] is it possible to output the trajectory of the center of mass of the residues?
Jose Borreguero
(Mon Apr 13 2015 - 10:22:29 PDT)
Daniel Roe
(Mon Apr 13 2015 - 09:22:58 PDT)
Jose Borreguero
(Mon Apr 13 2015 - 07:05:51 PDT)
[AMBER] Is there NHE cap in the ff02 library files?
David A Case
(Tue Apr 28 2015 - 04:56:20 PDT)
Yip Yew Mun
(Mon Apr 27 2015 - 21:06:06 PDT)
[AMBER] larger bonds between protein atoms
Vaibhav Dixit
(Thu Apr 09 2015 - 07:19:25 PDT)
David A Case
(Thu Apr 09 2015 - 05:00:56 PDT)
Jason Swails
(Thu Apr 09 2015 - 04:24:30 PDT)
Vaibhav Dixit
(Thu Apr 09 2015 - 04:15:09 PDT)
[AMBER] ligand-solvent interaction energy
Jason Swails
(Fri Apr 17 2015 - 05:34:15 PDT)
Hannes Loeffler
(Fri Apr 17 2015 - 02:23:41 PDT)
[AMBER] Lipid Conversion from Charmm PDB to Lipid14 PDB
Wong, Sook (NIH/NCATS) [V]
(Thu Apr 02 2015 - 12:59:40 PDT)
Wong, Sook (NIH/NCATS) [V]
(Thu Apr 02 2015 - 12:51:33 PDT)
Daniel Roe
(Thu Apr 02 2015 - 12:39:35 PDT)
Wong, Sook (NIH/NCATS) [V]
(Thu Apr 02 2015 - 12:35:27 PDT)
[AMBER] lipid simulation queries
Bala subramanian
(Wed Apr 29 2015 - 10:03:33 PDT)
[AMBER] mcpb problem
Jia Xu
(Sat Apr 25 2015 - 08:40:30 PDT)
chemjxn
(Sat Apr 25 2015 - 01:17:20 PDT)
Pengfei Li
(Thu Apr 23 2015 - 07:28:01 PDT)
chemjxn
(Wed Apr 22 2015 - 21:12:08 PDT)
[AMBER] MCPB subprogram problem
Pengfei Li
(Wed Apr 01 2015 - 12:43:11 PDT)
chemjxn
(Tue Mar 31 2015 - 23:41:50 PDT)
[AMBER] MMBP(GB)SA free energy decomposition error: sander failed with prmtop
Jason Swails
(Thu Apr 23 2015 - 03:58:09 PDT)
maryam azimzadehirani
(Thu Apr 23 2015 - 00:22:27 PDT)
Kenneth Huang
(Wed Apr 08 2015 - 21:59:13 PDT)
maryam azimzadehirani
(Wed Apr 08 2015 - 20:40:05 PDT)
[AMBER] mmbsa.py issue with the complex.parmtop
James Starlight
(Tue Apr 07 2015 - 05:19:17 PDT)
Kenneth Huang
(Mon Apr 06 2015 - 08:25:55 PDT)
James Starlight
(Mon Apr 06 2015 - 07:58:23 PDT)
Kenneth Huang
(Mon Apr 06 2015 - 07:23:25 PDT)
Kenneth Huang
(Mon Apr 06 2015 - 07:19:00 PDT)
James Starlight
(Mon Apr 06 2015 - 07:13:47 PDT)
James Starlight
(Mon Apr 06 2015 - 06:12:17 PDT)
Kenneth Huang
(Fri Apr 03 2015 - 08:22:25 PDT)
James Starlight
(Fri Apr 03 2015 - 05:28:48 PDT)
James Starlight
(Fri Apr 03 2015 - 04:53:46 PDT)
Kenneth Huang
(Thu Apr 02 2015 - 08:38:20 PDT)
James Starlight
(Thu Apr 02 2015 - 08:27:39 PDT)
James Starlight
(Thu Apr 02 2015 - 08:08:27 PDT)
Kenneth Huang
(Thu Apr 02 2015 - 07:50:54 PDT)
James Starlight
(Thu Apr 02 2015 - 06:17:05 PDT)
[AMBER] Mmgbsa decomposition
James Starlight
(Mon Apr 13 2015 - 01:19:01 PDT)
[AMBER] MMPBSA error
Abhishek TYAGI
(Tue Apr 14 2015 - 17:43:19 PDT)
Jason Swails
(Fri Apr 10 2015 - 03:14:26 PDT)
Abhishek TYAGI
(Thu Apr 09 2015 - 21:12:06 PDT)
Daniel Roe
(Thu Apr 09 2015 - 07:16:41 PDT)
Jason Swails
(Thu Apr 09 2015 - 04:32:40 PDT)
Abhishek TYAGI
(Wed Apr 08 2015 - 20:50:51 PDT)
Daniel Roe
(Mon Apr 06 2015 - 20:51:00 PDT)
Jason Swails
(Mon Apr 06 2015 - 20:30:39 PDT)
Abhishek TYAGI
(Mon Apr 06 2015 - 20:28:08 PDT)
Abhishek TYAGI
(Mon Apr 06 2015 - 20:05:55 PDT)
Daniel Roe
(Wed Apr 01 2015 - 07:13:29 PDT)
Abhishek TYAGI
(Wed Apr 01 2015 - 06:35:10 PDT)
[AMBER] MMPBSA issues with ff12SB
Ray Luo, Ph.D.
(Fri Apr 03 2015 - 22:00:53 PDT)
Neha Gandhi
(Fri Apr 03 2015 - 19:43:50 PDT)
Ray Luo, Ph.D.
(Fri Apr 03 2015 - 10:28:20 PDT)
Neha Gandhi
(Fri Apr 03 2015 - 08:34:21 PDT)
[AMBER] MMPBSA on NAMD DCD Trajectories
Ahmed Ezat
(Fri Apr 10 2015 - 05:37:36 PDT)
Jason Swails
(Fri Apr 10 2015 - 04:42:35 PDT)
Ahmed Ezat
(Fri Apr 10 2015 - 03:55:25 PDT)
[AMBER] MMPBSA problem with calcium
Jason Swails
(Thu Apr 30 2015 - 15:38:29 PDT)
Francesco Gentile
(Thu Apr 30 2015 - 14:56:18 PDT)
Jason Swails
(Thu Apr 30 2015 - 09:38:47 PDT)
Francesco Gentile
(Wed Apr 29 2015 - 11:15:36 PDT)
[AMBER] MMPBSA.py error:length mismatch in energy vectors
Jason Swails
(Tue Apr 14 2015 - 07:10:32 PDT)
wjli
(Tue Apr 14 2015 - 01:38:26 PDT)
[AMBER] MMPBSA.py.MPI Installation Failure
Laura Tociu
(Wed Apr 08 2015 - 22:22:52 PDT)
Jason Swails
(Tue Apr 07 2015 - 08:36:40 PDT)
Laura Tociu
(Sat Apr 04 2015 - 11:34:04 PDT)
[AMBER] mpirun error
Jason Swails
(Sun Apr 26 2015 - 16:19:05 PDT)
shahab shariati
(Sun Apr 26 2015 - 09:23:40 PDT)
[AMBER] Multiple MEPs option in R.E.D tools
FyD
(Thu Apr 02 2015 - 00:46:58 PDT)
FyD
(Thu Apr 02 2015 - 00:30:47 PDT)
Hannes Loeffler
(Wed Apr 01 2015 - 01:58:34 PDT)
Yip Yew Mun
(Tue Mar 31 2015 - 20:08:17 PDT)
[AMBER] New Force Field
sribone.fcq.unc.edu.ar
(Wed Apr 01 2015 - 07:47:38 PDT)
James Maier
(Wed Apr 01 2015 - 07:43:55 PDT)
Carlos Simmerling
(Wed Apr 01 2015 - 07:36:35 PDT)
Daniel Roe
(Wed Apr 01 2015 - 07:10:22 PDT)
Alessandro Contini
(Wed Apr 01 2015 - 07:08:13 PDT)
abdennour braka
(Wed Apr 01 2015 - 07:06:42 PDT)
Carlos Simmerling
(Wed Apr 01 2015 - 06:41:26 PDT)
Peter Kekenes-Huskey
(Wed Apr 01 2015 - 06:20:00 PDT)
Alessandro Contini
(Wed Apr 01 2015 - 06:18:58 PDT)
Jiri Sponer
(Wed Apr 01 2015 - 05:58:18 PDT)
Jason Swails
(Wed Apr 01 2015 - 05:36:25 PDT)
Adrian Roitberg
(Wed Apr 01 2015 - 05:25:31 PDT)
Jason Swails
(Wed Apr 01 2015 - 04:12:07 PDT)
[AMBER] Nmode analysis calculation problem for Implicit simulation.
David A Case
(Tue Apr 28 2015 - 05:09:51 PDT)
Bajarang Kumbhar
(Tue Apr 28 2015 - 04:06:53 PDT)
[AMBER] NMode Analysis Using Truncated Trajectory
Laura Tociu
(Fri Apr 17 2015 - 05:47:40 PDT)
Jason Swails
(Fri Apr 17 2015 - 05:00:39 PDT)
Laura Tociu
(Thu Apr 16 2015 - 20:52:06 PDT)
Jason Swails
(Thu Apr 16 2015 - 13:10:07 PDT)
Laura Tociu
(Thu Apr 16 2015 - 11:53:19 PDT)
[AMBER] One chain of protein going out of box
Jason Swails
(Mon Apr 20 2015 - 05:37:02 PDT)
Shukla, Saurabh
(Sun Apr 19 2015 - 18:27:55 PDT)
[AMBER] Organic solvent from imported molecule (e.g. : nitric acid)
Karl Kirschner
(Fri Apr 10 2015 - 00:13:02 PDT)
Pierre Bertin
(Thu Apr 09 2015 - 18:51:52 PDT)
[AMBER] parameterization Zn2+ with MCPB
Pengfei Li
(Mon Apr 27 2015 - 06:54:21 PDT)
chemjxn
(Mon Apr 27 2015 - 00:42:48 PDT)
[AMBER] PCA analysis
Muthukumaran R
(Mon Apr 20 2015 - 06:24:01 PDT)
Jason Swails
(Mon Apr 20 2015 - 05:54:29 PDT)
Muthukumaran R
(Mon Apr 20 2015 - 04:44:46 PDT)
[AMBER] pdbamb gives wrong resnumber
David A Case
(Tue Apr 28 2015 - 11:49:16 PDT)
Jason Swails
(Tue Apr 28 2015 - 10:39:46 PDT)
Miguel Ángel Mompeán García
(Tue Apr 28 2015 - 10:32:59 PDT)
[AMBER] Possible bug in nativecontacts command of cpptraj (v14)?
Samuel Bowerman
(Tue Apr 07 2015 - 13:28:37 PDT)
Daniel Roe
(Tue Apr 07 2015 - 11:52:45 PDT)
Samuel Bowerman
(Tue Apr 07 2015 - 10:52:57 PDT)
[AMBER] potential issue with energy drift
Steven Ramsey
(Tue Apr 07 2015 - 06:30:25 PDT)
[AMBER] Problem in running with steered MD
Jason Swails
(Mon Apr 20 2015 - 05:34:13 PDT)
肖立
(Sun Apr 19 2015 - 18:29:42 PDT)
[AMBER] Problem regarding PMF curve
Brian Radak
(Thu Apr 23 2015 - 06:12:19 PDT)
Shubhadip Das
(Sun Apr 19 2015 - 08:49:15 PDT)
[AMBER] problem with CHAMBER
Jason Swails
(Sat Apr 25 2015 - 13:52:48 PDT)
sudipta
(Sat Apr 25 2015 - 11:21:19 PDT)
[AMBER] Problem with MMPBSA.py.MPI for nmode
Jason Swails
(Sat Apr 11 2015 - 20:59:12 PDT)
Kenneth Huang
(Sat Apr 11 2015 - 15:35:04 PDT)
Sofia Vasilakaki
(Fri Apr 10 2015 - 15:23:03 PDT)
Kenneth Huang
(Fri Apr 10 2015 - 09:36:04 PDT)
Sofia Vasilakaki
(Thu Apr 09 2015 - 09:07:56 PDT)
Kenneth Huang
(Thu Apr 09 2015 - 08:19:19 PDT)
Sofia Vasilakaki
(Thu Apr 09 2015 - 07:39:15 PDT)
[AMBER] Quasi-harmonic Approximation Using a Trajectory Stripped of Hydrogens
Hannes Loeffler
(Thu Apr 30 2015 - 03:15:19 PDT)
Laura Tociu
(Tue Apr 28 2015 - 21:44:57 PDT)
Jason Swails
(Tue Apr 28 2015 - 18:40:03 PDT)
Laura Tociu
(Tue Apr 28 2015 - 12:40:06 PDT)
Hannes Loeffler
(Tue Apr 28 2015 - 04:19:54 PDT)
Josh Berryman
(Tue Apr 28 2015 - 03:51:46 PDT)
Laura Tociu
(Sun Apr 26 2015 - 20:35:08 PDT)
[AMBER] Quasi-harmonic Entropy Calculated using MMPBSA.py
Jason Swails
(Sat Apr 11 2015 - 21:10:22 PDT)
Laura Tociu
(Fri Apr 10 2015 - 19:56:48 PDT)
[AMBER] query
sanjaykumar.imtech.res.in
(Tue Apr 07 2015 - 03:31:16 PDT)
FyD
(Mon Apr 06 2015 - 23:09:21 PDT)
sanjaykumar.imtech.res.in
(Mon Apr 06 2015 - 01:46:29 PDT)
[AMBER] Query about microsecond long simulation
Jason Swails
(Thu Apr 30 2015 - 11:19:07 PDT)
Jonathan Gough
(Thu Apr 30 2015 - 11:05:03 PDT)
Jason Swails
(Thu Apr 30 2015 - 11:00:00 PDT)
Jonathan Gough
(Thu Apr 30 2015 - 10:55:38 PDT)
Jason Swails
(Thu Apr 30 2015 - 10:45:04 PDT)
Jason Swails
(Thu Apr 30 2015 - 10:40:15 PDT)
anu chandra
(Thu Apr 30 2015 - 05:06:54 PDT)
David A Case
(Thu Apr 30 2015 - 05:04:13 PDT)
David A Case
(Thu Apr 30 2015 - 04:48:00 PDT)
Ross Walker
(Thu Apr 30 2015 - 04:21:42 PDT)
Gustavo Seabra
(Thu Apr 30 2015 - 03:51:00 PDT)
Andrew Schaub
(Wed Apr 29 2015 - 15:30:33 PDT)
Dr. Robert Molt Jr.
(Wed Apr 29 2015 - 15:05:41 PDT)
Thomas C. Bishop
(Wed Apr 29 2015 - 13:03:17 PDT)
David A Case
(Wed Apr 29 2015 - 12:55:18 PDT)
Bill Ross
(Wed Apr 29 2015 - 10:47:15 PDT)
Robert Molt
(Wed Apr 29 2015 - 09:13:15 PDT)
anu chandra
(Wed Apr 29 2015 - 08:46:01 PDT)
David A Case
(Wed Apr 29 2015 - 08:31:23 PDT)
Jason Swails
(Wed Apr 29 2015 - 07:48:31 PDT)
anu chandra
(Wed Apr 29 2015 - 07:34:04 PDT)
Ahmed Ezat
(Wed Apr 29 2015 - 07:00:50 PDT)
Jason Swails
(Wed Apr 29 2015 - 06:57:16 PDT)
Ahmed Ezat
(Wed Apr 29 2015 - 06:53:15 PDT)
Ross Walker
(Wed Apr 29 2015 - 06:37:04 PDT)
anu chandra
(Wed Apr 29 2015 - 06:20:22 PDT)
[AMBER] Question Regarding reduce function of Antechamber
David A Case
(Sun Apr 05 2015 - 18:13:14 PDT)
Ziheng Wang
(Sun Apr 05 2015 - 12:07:47 PDT)
David A Case
(Sun Apr 05 2015 - 04:22:40 PDT)
Ziheng Wang
(Sat Apr 04 2015 - 12:34:22 PDT)
[AMBER] Questions about T-REMD
Jason Swails
(Mon Apr 27 2015 - 06:38:52 PDT)
lipengfei
(Mon Apr 27 2015 - 05:30:45 PDT)
[AMBER] Radial distribution function (RDF) for sugars in disaccharides
Daniel Roe
(Tue Apr 07 2015 - 07:19:08 PDT)
Vijay Achari
(Mon Apr 06 2015 - 19:51:19 PDT)
[AMBER] regarding .prmtop file generation
David A Case
(Mon Apr 27 2015 - 04:58:54 PDT)
neha chaudhary
(Sun Apr 26 2015 - 21:46:10 PDT)
Jason Swails
(Sat Apr 25 2015 - 13:33:10 PDT)
neha chaudhary
(Sat Apr 25 2015 - 01:46:32 PDT)
Jason Swails
(Mon Apr 20 2015 - 06:01:06 PDT)
neha chaudhary
(Mon Apr 20 2015 - 03:58:06 PDT)
[AMBER] REGARDING ATOM TYPE ERROR
Jason Swails
(Tue Apr 07 2015 - 05:01:56 PDT)
Swithin Hanosh
(Mon Apr 06 2015 - 22:17:24 PDT)
[AMBER] REGARDING ENERGY MINIMISATION
David A Case
(Wed Apr 15 2015 - 06:15:54 PDT)
Jason Swails
(Wed Apr 15 2015 - 06:03:49 PDT)
Swithin Hanosh
(Wed Apr 15 2015 - 05:32:32 PDT)
Jason Swails
(Tue Apr 14 2015 - 07:16:10 PDT)
Swithin Hanosh
(Tue Apr 14 2015 - 04:42:26 PDT)
[AMBER] Regarding running to independent simulations
Soumendranath Bhakat
(Sun Apr 26 2015 - 07:51:23 PDT)
David A Case
(Sat Apr 25 2015 - 07:05:30 PDT)
Kenneth Huang
(Sat Apr 25 2015 - 05:12:27 PDT)
Soumendranath Bhakat
(Sat Apr 25 2015 - 03:10:36 PDT)
[AMBER] Restart file with velocity
David A Case
(Tue Apr 14 2015 - 04:13:29 PDT)
loic etheve
(Tue Apr 14 2015 - 03:40:34 PDT)
[AMBER] Restrained MD
James Starlight
(Tue Apr 07 2015 - 07:44:45 PDT)
Daniel Roe
(Tue Apr 07 2015 - 07:23:25 PDT)
James Starlight
(Tue Apr 07 2015 - 05:16:39 PDT)
James Starlight
(Thu Apr 02 2015 - 05:38:02 PDT)
[AMBER] restraining in xz coordinates only
Jason Swails
(Thu Apr 30 2015 - 11:12:51 PDT)
Samaneh Mesbahi
(Thu Apr 30 2015 - 06:33:32 PDT)
Samaneh Mesbahi
(Wed Apr 29 2015 - 20:33:25 PDT)
[AMBER] re: Bad atom Type in MMPBSA.py
Kenneth Huang
(Mon Apr 13 2015 - 10:40:01 PDT)
wjli
(Mon Apr 13 2015 - 05:42:10 PDT)
[AMBER] sander error "peek_ewald_inpcrd: SHOULD NOT BE HERE"
Vaibhav Dixit
(Thu Apr 23 2015 - 12:29:14 PDT)
Jason Swails
(Tue Apr 21 2015 - 10:33:21 PDT)
Vaibhav Dixit
(Tue Apr 21 2015 - 10:04:35 PDT)
Kenneth Huang
(Tue Apr 21 2015 - 09:54:03 PDT)
Vaibhav Dixit
(Tue Apr 21 2015 - 09:16:19 PDT)
David A Case
(Tue Apr 21 2015 - 08:07:02 PDT)
Jason Swails
(Tue Apr 21 2015 - 08:04:10 PDT)
Hector A. Baldoni
(Tue Apr 21 2015 - 07:24:10 PDT)
Sajeewa Pemasinghe
(Tue Apr 21 2015 - 07:55:29 PDT)
Vaibhav Dixit
(Tue Apr 21 2015 - 07:45:02 PDT)
Sajeewa Pemasinghe
(Tue Apr 21 2015 - 07:39:48 PDT)
Vaibhav Dixit
(Tue Apr 21 2015 - 07:05:28 PDT)
Vaibhav Dixit
(Tue Apr 21 2015 - 07:04:32 PDT)
Daniel Roe
(Tue Apr 21 2015 - 06:54:19 PDT)
Vaibhav Dixit
(Tue Apr 21 2015 - 06:12:13 PDT)
Kenneth Huang
(Tue Apr 21 2015 - 05:57:32 PDT)
Vaibhav Dixit
(Tue Apr 21 2015 - 02:29:07 PDT)
[AMBER] Sander QMMM Bomb Problem
Gulsevin,Alican
(Thu Apr 02 2015 - 08:52:30 PDT)
[AMBER] Segmentation fault in AmberTool 14.25
David A Case
(Tue Apr 28 2015 - 05:05:30 PDT)
MOHD HOMAIDUR RAHMAN
(Mon Apr 27 2015 - 23:28:59 PDT)
David A Case
(Mon Apr 27 2015 - 05:11:33 PDT)
MOHD HOMAIDUR RAHMAN
(Sun Apr 26 2015 - 23:20:15 PDT)
Bill Ross
(Sat Apr 25 2015 - 13:49:16 PDT)
Jason Swails
(Sat Apr 25 2015 - 13:36:10 PDT)
MOHD HOMAIDUR RAHMAN
(Sat Apr 25 2015 - 07:56:44 PDT)
[AMBER] Simulations at High temperature (425K)
David A Case
(Fri Apr 24 2015 - 08:14:42 PDT)
Carlos Simmerling
(Fri Apr 24 2015 - 07:21:50 PDT)
Biswa Ranjan Meher
(Fri Apr 24 2015 - 07:17:17 PDT)
[AMBER] STRUCTURAL CHANGE AFTER HEATING
David A Case
(Thu Apr 30 2015 - 07:32:10 PDT)
Swithin Hanosh
(Thu Apr 30 2015 - 05:06:44 PDT)
[AMBER] The error occurs when I set radiopt =1 in MMPBSA.py
wliu
(Thu Apr 23 2015 - 05:38:28 PDT)
Jason Swails
(Tue Apr 21 2015 - 10:39:17 PDT)
Kenneth Huang
(Tue Apr 21 2015 - 10:22:25 PDT)
wliu
(Tue Apr 21 2015 - 08:28:07 PDT)
[AMBER] The force field used in MCPB
Pengfei Li
(Tue Apr 07 2015 - 09:42:45 PDT)
Carlos Simmerling
(Tue Apr 07 2015 - 09:01:08 PDT)
Pengfei Li
(Tue Apr 07 2015 - 08:14:20 PDT)
wjli
(Mon Apr 06 2015 - 23:28:41 PDT)
[AMBER] The influence of parameters in md.in when restart a MD (from rst file)
windy
(Fri Apr 17 2015 - 02:51:53 PDT)
Daniel Roe
(Wed Apr 15 2015 - 07:30:46 PDT)
windy
(Wed Apr 15 2015 - 07:05:31 PDT)
[AMBER] The Meaning of Some Parameters
Carlos Simmerling
(Sun Apr 05 2015 - 05:19:17 PDT)
wjli
(Sun Apr 05 2015 - 05:14:27 PDT)
[AMBER] The question about how to restart REMD simulation in AMBER12 and Langavin dynamics
Jason Swails
(Wed Apr 29 2015 - 05:28:06 PDT)
Wang Moye
(Wed Apr 29 2015 - 00:46:23 PDT)
[AMBER] The Stand Model in MCPB
Pengfei Li
(Tue Apr 07 2015 - 08:24:26 PDT)
wjli
(Tue Apr 07 2015 - 02:00:29 PDT)
[AMBER] the vectors of the moment of inertia protein
CHAMI F.
(Sat Apr 25 2015 - 09:07:07 PDT)
[AMBER] Trouble recomputing aMD boost from amdlog/mdout
Brian Radak
(Fri Apr 03 2015 - 12:42:02 PDT)
[AMBER] typo error in the amber14 manual
David A Case
(Tue Apr 07 2015 - 04:56:14 PDT)
Vijay Achari
(Tue Apr 07 2015 - 00:41:04 PDT)
[AMBER] Unsupported CUDA version 7.0 detected.
Ross Walker
(Fri Apr 10 2015 - 14:39:09 PDT)
Emilio Angelina
(Fri Apr 10 2015 - 14:33:44 PDT)
Jason Swails
(Fri Apr 10 2015 - 14:29:54 PDT)
Emilio Angelina
(Fri Apr 10 2015 - 13:38:09 PDT)
[AMBER] Visualization of the MMGBSA per-residue decomposition
James Starlight
(Wed Apr 08 2015 - 09:43:02 PDT)
[AMBER] water box for steered md amber14
Asmita Gupta
(Thu Apr 23 2015 - 10:50:54 PDT)
[AMBER] Writing out restart files
Jason Swails
(Thu Apr 16 2015 - 07:20:43 PDT)
Daniel Roe
(Thu Apr 16 2015 - 07:30:47 PDT)
Christina Bergonzo
(Thu Apr 16 2015 - 07:27:33 PDT)
gepaula.web.de
(Thu Apr 16 2015 - 07:14:21 PDT)
[AMBER] xleap Menu bar problems
Pierre Bertin
(Thu Apr 09 2015 - 09:16:08 PDT)
Jason Swails
(Thu Apr 09 2015 - 04:18:33 PDT)
Pierre Bertin
(Wed Apr 08 2015 - 18:21:20 PDT)
[AMBER] 发送给你的文件
chemjxn
(Tue Mar 31 2015 - 23:29:00 PDT)
amber14 errors
Jason Swails
(Thu Apr 02 2015 - 13:08:49 PDT)
IBRAHIM M ABDELRADY
(Thu Apr 02 2015 - 12:42:22 PDT)
Jason Swails
(Thu Apr 02 2015 - 11:59:19 PDT)
IBRAHIM M ABDELRADY
(Thu Apr 02 2015 - 11:16:28 PDT)
Bad atom Type in MMPBSA.py
wjli
(Sat Apr 11 2015 - 23:09:04 PDT)
TLEAP Fatal Error
FyD
(Thu Apr 09 2015 - 00:00:32 PDT)
Wong, Sook (NIH/NCATS) [V]
(Tue Apr 07 2015 - 09:23:51 PDT)
Jason Swails
(Tue Apr 07 2015 - 08:40:44 PDT)
Wong, Sook (NIH/NCATS) [V]
(Tue Apr 07 2015 - 08:15:15 PDT)
Last message date
:
Thu Apr 30 2015 - 16:00:02 PDT
Archived on
: Mon Dec 02 2024 - 05:55:10 PST
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