Amber Archive Jul 2013 by thread
- [AMBER] error in running MMPBSA.MPI , mmpbsa_py_energy could not be found onetwo (Sun Jun 30 2013 - 23:17:49 PDT)
- [AMBER] ANN: mdtraj 0.3 released Robert McGibbon (Mon Jul 01 2013 - 00:42:50 PDT)
- [AMBER] Anomalous peak of RDF of water when using ptraj of AmberTools12 kurisaki (Mon Jul 01 2013 - 02:51:20 PDT)
- Re: [AMBER] experiences with EVGA GTX TITAN Superclocked - memtestG80 - UNDERclocking in Linux ? Marek Maly (Mon Jul 01 2013 - 03:44:50 PDT)
- [AMBER] How to define reaction coordinate in Umbrella sampeling Sindrila Dutta banik (Mon Jul 01 2013 - 04:42:59 PDT)
- [AMBER] MMPBSA.py.MPI run issues Asmita Gupta (Mon Jul 01 2013 - 06:01:11 PDT)
- [AMBER] The recommended way to create periodic box around lipid bilayer system ? Marek Maly (Mon Jul 01 2013 - 07:20:54 PDT)
- [AMBER] AMBER atom types in parm10.dat don't match antechamber Brian Radak (Mon Jul 01 2013 - 07:50:13 PDT)
- [AMBER] MD simulation parameters: urgent please Mary Varughese (Mon Jul 01 2013 - 09:57:29 PDT)
- Re: [AMBER] GTX780 Michael Lerner (Mon Jul 01 2013 - 10:41:21 PDT)
- [AMBER] Fixing pdb files prepared in VMD, minor errors Hunter Brown (Mon Jul 01 2013 - 10:43:13 PDT)
- [AMBER] VMD prepared errors (precise error messages) Hunter Brown (Mon Jul 01 2013 - 12:55:33 PDT)
- [AMBER] &ewald skinnb=2.0d0 / 涂志萍 (Mon Jul 01 2013 - 19:47:32 PDT)
- [AMBER] NVE Energy/Temperature Drift Issue James W. Snyder, Jr. (Mon Jul 01 2013 - 20:35:42 PDT)
- [AMBER] About cntrl error...please help.. 전선희 (Mon Jul 01 2013 - 22:08:25 PDT)
- [AMBER] How to define NO SHAKE Sindrila Dutta banik (Tue Jul 02 2013 - 05:28:58 PDT)
- Re: [AMBER] ???Re: FATAL: Atom XXX does not have a type FyD (Tue Jul 02 2013 - 06:00:01 PDT)
- [AMBER] stopping simulation in between onetwo (Tue Jul 02 2013 - 06:22:29 PDT)
- [AMBER] Re：Re: ???Re: FATAL: Atom XXX does not have a type sunyeping.aliyun.com (Tue Jul 02 2013 - 06:37:53 PDT)
- [AMBER] ambertools update 10 problem Asmita Gupta (Tue Jul 02 2013 - 07:29:26 PDT)
- [AMBER] Amber11 AmberTools1.5 installation problem Sangeetha B (Tue Jul 02 2013 - 08:33:06 PDT)
- [AMBER] Exclude H-atom from bfactor calculation Mahendra B Thapa (Tue Jul 02 2013 - 13:02:30 PDT)
- [AMBER] re sunyeping.aliyun.com (Tue Jul 02 2013 - 18:26:14 PDT)
- [AMBER] Custom Heme Parameters Parker de Waal (Tue Jul 02 2013 - 19:58:12 PDT)
- [AMBER] Line minimizer aborted: step at lower bound Sangita Kachhap (Tue Jul 02 2013 - 22:48:37 PDT)
- [AMBER] MMPBSA.MPI:IndexError: list index out of range Asmita Gupta (Wed Jul 03 2013 - 03:56:08 PDT)
- [AMBER] Problem related to the WHAM analysis Sindrila Dutta banik (Wed Jul 03 2013 - 03:58:58 PDT)
- Re: [AMBER] GTX780 News ET (Wed Jul 03 2013 - 04:58:40 PDT)
- [AMBER] 4x Asus Titan boards :) GB/nucleosome passed Tru Huynh (Wed Jul 03 2013 - 09:00:49 PDT)
- [AMBER] GTX780 Update Ross Walker (Wed Jul 03 2013 - 10:57:55 PDT)
- [AMBER] DihedralSearch.cpp:53: error: unknown escape sequence '\*' Tru Huynh (Wed Jul 03 2013 - 11:05:45 PDT)
- Re: [AMBER] Antechamber atom types and all_nuc94.in atom descriptions Kamali Sripathi (Wed Jul 03 2013 - 11:22:07 PDT)
- [AMBER] about run REMD(replica exchange molecular dynamic) Biao Ma (Wed Jul 03 2013 - 17:47:32 PDT)
- [AMBER] 回复：Re: ???Re: FATAL: Atom XXX does not have a type sunyeping.aliyun.com (Wed Jul 03 2013 - 20:03:37 PDT)
- [AMBER] Abnormal simulation in the sulfonic acid group. Xiaoquan Sun (Wed Jul 03 2013 - 21:28:38 PDT)
- [AMBER] Copper parametrization for a laccase center mmaestre.gate.sinica.edu.tw (Wed Jul 03 2013 - 21:57:47 PDT)
- [AMBER] Ligand show error in Dock complex amenshamim.bs.qau.edu.pk (Thu Jul 04 2013 - 01:40:58 PDT)
- [AMBER] 2013 Symposium on Theoretical Chemistry in Erlangen, Germany, September 22nd to 26th Harald Lanig (Thu Jul 04 2013 - 01:45:30 PDT)
- [AMBER] question of Radius of Gyration Chinh Su Tran To (Thu Jul 04 2013 - 04:55:38 PDT)
- [AMBER] Re：Re: FATAL: Atom XXX does not have a type sunyeping.aliyun.com (Thu Jul 04 2013 - 05:20:03 PDT)
- Re: [AMBER] mmPBSA.py: mmGBSA and solute dielectric constant Changqing Yan (Thu Jul 04 2013 - 08:19:11 PDT)
- [AMBER] simulating complexes Ayesha Fatima (Thu Jul 04 2013 - 09:00:53 PDT)
- [AMBER] TI solvated ligand simulation "vlimit exceeded for step" psu4.uic.edu (Thu Jul 04 2013 - 15:59:49 PDT)
- [AMBER] Is it possible to run accelerated MD with amber10? Yip Yew Mun (Thu Jul 04 2013 - 20:16:59 PDT)
- [AMBER] atom type for N bond to conjugated chain using antechamber zhonghe xu (Thu Jul 04 2013 - 20:32:11 PDT)
- [AMBER] installing Amber 11 and Amber tools 1.5 Muthukumaran R (Thu Jul 04 2013 - 21:06:25 PDT)
- [AMBER] constant pressure simulation kirtana S (Thu Jul 04 2013 - 23:31:06 PDT)
- [AMBER] AMBER COMPATIBILITIES GESTION DE ACTIVOS DE TI (Fri Jul 05 2013 - 00:11:43 PDT)
- [AMBER] unsubscribe GESTION DE ACTIVOS DE TI (Fri Jul 05 2013 - 00:57:51 PDT)
- [AMBER] A General Question with regards to the NVT & NPT ensembles in MD Simulations Yip Yew Mun (Fri Jul 05 2013 - 01:12:36 PDT)
- [AMBER] Is it possible to merge static PDB files of the same PDB ID to become a mdcrd file? Yip Yew Mun (Fri Jul 05 2013 - 01:31:04 PDT)
- [AMBER] 'undefined reference to MPI::...' error messages when compiling Amber 12 on CentOS 6 for "-mpi -cuda" Frank Thommen (Fri Jul 05 2013 - 02:45:07 PDT)
- [AMBER] RE：Re: Re?Re: FATAL: Atom XXX does not have a type sunyeping.aliyun.com (Fri Jul 05 2013 - 11:05:56 PDT)
- [AMBER] Amber 12 installation on OSX George Tzotzos (Fri Jul 05 2013 - 11:42:37 PDT)
- [AMBER] Error: Atom type amber99_42 (residue HOH) not found in atomtype database Collins Nganou (Fri Jul 05 2013 - 13:26:58 PDT)
- [AMBER] repeat amber run on cuda Kanin Wichapong (Fri Jul 05 2013 - 13:35:23 PDT)
- [AMBER] quality membrane protein Kanin Wichapong (Fri Jul 05 2013 - 13:57:28 PDT)
- [AMBER] Crystallization of K+ Cl- ions during the protein+lipid bilayer simulation Manikanthan Bhavaraju (Fri Jul 05 2013 - 17:20:06 PDT)
- [AMBER] cyclic-di-nucleotid Hector A. Baldoni (Fri Jul 05 2013 - 17:28:40 PDT)
- [AMBER] Active site focusing in using "pbsa" kurisaki (Fri Jul 05 2013 - 22:21:03 PDT)
- [AMBER] xlf Command not found mina madah (Sat Jul 06 2013 - 03:50:05 PDT)
- [AMBER] update Ambertools 12 to 13 fails Robert Wohlhueter (Sat Jul 06 2013 - 14:08:46 PDT)
- [AMBER] pmemd.cuda Energy Minimization Slow Parker de Waal (Sat Jul 06 2013 - 22:04:49 PDT)
- Re: [AMBER] Methylated histidine lib and frcomd files FyD (Sun Jul 07 2013 - 08:50:28 PDT)
- [AMBER] SA Bomb in sa_arc()3 error crazylyf (Mon Jul 08 2013 - 01:34:34 PDT)
- [AMBER] differences between amber ff10 and ff12SB Neha Gandhi (Mon Jul 08 2013 - 05:15:13 PDT)
- [AMBER] fix_traj_parm.py problems Fabrício Bracht (Mon Jul 08 2013 - 11:32:49 PDT)
- [AMBER] question about hydroxyproline and new atom type'OO' Tianchi Chen (Mon Jul 08 2013 - 12:47:51 PDT)
- [AMBER] TIME(ps) value WuYunjian (Mon Jul 08 2013 - 13:06:43 PDT)
- [AMBER] Bridging waters Fabrício Bracht (Mon Jul 08 2013 - 14:54:19 PDT)
- [AMBER] Units of summary files produced by process_mdout.perl Hunter Brown (Mon Jul 08 2013 - 15:13:39 PDT)
- [AMBER] Update 12 for AmberTools 13: CPPTRAJ Daniel Roe (Mon Jul 08 2013 - 15:32:28 PDT)
- [AMBER] How to run aMD with amber? Yip Yew Mun (Mon Jul 08 2013 - 16:36:16 PDT)
- [AMBER] Negative Pressure During Equilibrium Parker de Waal (Mon Jul 08 2013 - 17:25:28 PDT)
- [AMBER] Ambertools compilation without Netcdf Collins Nganou (Mon Jul 08 2013 - 17:56:51 PDT)
- [AMBER] different results by sander and sander.MPI John Travers (Mon Jul 08 2013 - 21:06:04 PDT)
- [AMBER] timecorr Hongyi WU (Mon Jul 08 2013 - 22:19:35 PDT)
- [AMBER] TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff 전선희 (Mon Jul 08 2013 - 23:12:57 PDT)
- [AMBER] Fwd: Re: Copper parametrization for a laccase center mmaestre.gate.sinica.edu.tw (Tue Jul 09 2013 - 00:30:54 PDT)
- [AMBER] Residue chirality tdo.chem.ucsb.edu (Tue Jul 09 2013 - 02:07:58 PDT)
- [AMBER] AMBER GPU Job Write Fails Mona Minkara (Tue Jul 09 2013 - 09:42:13 PDT)
- [AMBER] Assigning protonation o residues for parallel tempering Francesco Pietra (Tue Jul 09 2013 - 10:04:58 PDT)
- [AMBER] Troubles with making a movie in VMD, Hunter Brown (Tue Jul 09 2013 - 12:23:37 PDT)
- [AMBER] instablity of ligand during minimization Ibrahim Said (Tue Jul 09 2013 - 13:09:15 PDT)
- [AMBER] Re-Imaging Trajectories Parker de Waal (Tue Jul 09 2013 - 19:07:51 PDT)
- [AMBER] aMD tutorial Jerome EBERHARDT (Wed Jul 10 2013 - 02:14:03 PDT)
- [AMBER] "Incomplete Improper Torsion line" error Jose Borreguero (Wed Jul 10 2013 - 14:51:37 PDT)
- [AMBER] Amber 12 on OSX 10.8.4 Wang Chern Hoe (Dr) (Wed Jul 10 2013 - 16:17:59 PDT)
- [AMBER] First to Second Frame Position Jump Parker de Waal (Wed Jul 10 2013 - 16:45:15 PDT)
- [AMBER] Problem related to the umbrella sampling Sindrila Dutta banik (Wed Jul 10 2013 - 21:44:35 PDT)
- [AMBER] Wrong results in GTX TITAN, correct results on GTX580 iqtcub (Thu Jul 11 2013 - 00:35:47 PDT)
- [AMBER] Is it possible to do constant pH simulations by titrating the basic residues as well? #YIP YEW MUN# (Thu Jul 11 2013 - 00:58:41 PDT)
- [AMBER] espgen and G09 Hannes Loeffler (Thu Jul 11 2013 - 07:28:32 PDT)
- [AMBER] Amber12 installation on SGI cluster George Tzotzos (Thu Jul 11 2013 - 07:51:25 PDT)
- [AMBER] MCPB Jinqiang (Thu Jul 11 2013 - 08:54:06 PDT)
- Re: [AMBER] Problem with visualization in VMD after using AUTOIMAGE Daniel Roe (Thu Jul 11 2013 - 10:38:23 PDT)
- [AMBER] hbond analysis - bridgeout Fabrício Bracht (Thu Jul 11 2013 - 11:04:01 PDT)
- [AMBER] compilation of amber12 on cray system Jorgen Simonsen (Thu Jul 11 2013 - 12:07:00 PDT)
- [AMBER] Problems with generating histograms in AMBER tutorial 18 Yip Yew Mun (Thu Jul 11 2013 - 18:44:39 PDT)
- [AMBER] Reference for TI derivation Manikanthan Bhavaraju (Thu Jul 11 2013 - 19:04:36 PDT)
- [AMBER] problem (re)compiling pmemd.cuda_SPFP: Reading module netcdf at line 23 column 34: Expected integer Marc van der Kamp (Fri Jul 12 2013 - 05:37:52 PDT)
- [AMBER] GTX780s Ross Walker (Fri Jul 12 2013 - 08:53:56 PDT)
- [AMBER] solvent accessible surface area (SASA) rajeevy.iitk.ac.in (Fri Jul 12 2013 - 23:25:28 PDT)
- [AMBER] GTX-770 Ross Walker (Sat Jul 13 2013 - 17:54:05 PDT)
- [AMBER] speed of amber12 Jorgen Simonsen (Sun Jul 14 2013 - 15:54:08 PDT)
- [AMBER] unsupported GNU version! gcc 4.7 and up are not supported Kanin Wichapong (Mon Jul 15 2013 - 04:50:34 PDT)
- [AMBER] Ptraj B Factor PDB Parker de Waal (Mon Jul 15 2013 - 08:52:47 PDT)
- [AMBER] Antechamber problem with sqm Hunter Brown (Mon Jul 15 2013 - 09:59:35 PDT)
- [AMBER] Resp charges for large number of atoms in an ONIOM calculation Morteza Chehel Amirani (Mon Jul 15 2013 - 15:52:22 PDT)
- [AMBER] read trajectory using ambertools me, Nancy (Mon Jul 15 2013 - 20:40:17 PDT)
- [AMBER] What's the difference between NetCDF files and .crd files? #YIP YEW MUN# (Tue Jul 16 2013 - 02:24:19 PDT)
- [AMBER] Resp fiiting method and theory eneas.usal.es (Tue Jul 16 2013 - 07:22:56 PDT)
- [AMBER] cpptraj hbond bridgeout problems with V13.0 Cassandra Churchill (Tue Jul 16 2013 - 09:54:40 PDT)
- [AMBER] Message to AMBER GeForce GPU Users MARK (Tue Jul 16 2013 - 13:04:45 PDT)
- [AMBER] Processing of output files using process_mdout.perl #YIP YEW MUN# (Tue Jul 16 2013 - 21:49:18 PDT)
- [AMBER] Problems running NAB scripts in the manual Alexander Button (Wed Jul 17 2013 - 00:08:09 PDT)
- [AMBER] xleap, unit connectivity and atom name Rasha Alqus (Wed Jul 17 2013 - 01:26:15 PDT)
- [AMBER] antechamber issues Hannes Loeffler (Wed Jul 17 2013 - 02:02:47 PDT)
- [AMBER] MMPBSA.py problem Fernando Martín García (Wed Jul 17 2013 - 02:44:18 PDT)
- [AMBER] How to add metal ions? 赵媛 (Wed Jul 17 2013 - 04:43:11 PDT)
- [AMBER] pmemd.cuda.MPI NPT Issues Parker de Waal (Wed Jul 17 2013 - 10:45:23 PDT)
- [AMBER] cudaMemcpy GpuBuffer::Download failed unspecified launch failure Hailin Huang (Wed Jul 17 2013 - 14:23:24 PDT)
- [AMBER] NAB atom manipulation Daniel Leclerc (Wed Jul 17 2013 - 16:09:48 PDT)
- [AMBER] improper dihedral with gaff Jio M (Thu Jul 18 2013 - 03:18:04 PDT)
- [AMBER-Developers] Amber Workshop in Brazil Gustavo Seabra (Thu Jul 18 2013 - 05:22:45 PDT)
- [AMBER] amber12's performance on AMD wl2290.columbia.edu (Thu Jul 18 2013 - 12:36:20 PDT)
- [AMBER] online server of amber K. Suzie Byun (Thu Jul 18 2013 - 15:37:02 PDT)
- [AMBER] amber on-line server K. Suzie Byun (Thu Jul 18 2013 - 15:48:27 PDT)
- [AMBER] Multiple Trajectory MMPBSA Yi An (Fri Jul 19 2013 - 12:58:51 PDT)
- [AMBER] Asking suggestion Tanmoy Paul (Fri Jul 19 2013 - 22:02:05 PDT)
- [AMBER] problem on heating with restraints on the solute John Travers (Sat Jul 20 2013 - 13:21:58 PDT)
- [AMBER] using acpype with AMBER13 Error: /bin/sh: 1: -i: not found Jonathan Saboury (Sat Jul 20 2013 - 17:42:04 PDT)
- [AMBER] Problem regarding the cuda installation using NetCFD. ANDREI LEITaO (Sun Jul 21 2013 - 15:29:38 PDT)
- [AMBER] Problem with increasing values in limits.h for resp Hamed S. Hayatshahi (Sun Jul 21 2013 - 18:32:33 PDT)
- [AMBER] minimization codes Wang Chern Hoe (Dr) (Mon Jul 22 2013 - 00:00:51 PDT)
- [AMBER] the question about the atom type of my molecule lujing8556 (Mon Jul 22 2013 - 01:12:33 PDT)
- [AMBER] Parmed.py deletedihedral Aronica, Pietro (Mon Jul 22 2013 - 09:28:28 PDT)
- [AMBER] How to modify the formula for non-bonded interactions Pengzhi Zhang (Mon Jul 22 2013 - 11:17:51 PDT)
- [AMBER] plane-plane angle restraint Josep Maria Campanera Alsina (Mon Jul 22 2013 - 11:55:35 PDT)
- [AMBER] Creating a new Solvatebox Chinthaka Ratnaweera (Mon Jul 22 2013 - 14:41:54 PDT)
- [AMBER] mmpbsa input parameters Mary Varughese (Tue Jul 23 2013 - 00:21:59 PDT)
- Re: [AMBER] MMPBSA Alanine scan terminal residues BERGY (Tue Jul 23 2013 - 00:38:29 PDT)
- [AMBER] setting up non-standard amino acid residues for MD simulation Suri Moonsamy (Tue Jul 23 2013 - 03:17:36 PDT)
- [AMBER] Entropy calculation error Changqing Yan (Tue Jul 23 2013 - 05:58:43 PDT)
- [AMBER] Modified Nucleic Acid Mark Zottola (Tue Jul 23 2013 - 08:18:01 PDT)
- [AMBER] MMPBSA.py decomposition CSV output -- proposal for improvement Jan-Philip Gehrcke (Tue Jul 23 2013 - 08:31:51 PDT)
- [AMBER] ptraj, outprefix not giving a stripped prmtop Hunter Brown (Tue Jul 23 2013 - 13:40:28 PDT)
- [AMBER] MMPBSA.py problem on G gas Yi An (Tue Jul 23 2013 - 14:53:34 PDT)
- [AMBER] simulating Modified residue of Cysteine attached to mercury Manish Paul (Tue Jul 23 2013 - 19:48:21 PDT)
- [AMBER] extraction of specific region of the trajectory file using ptraj Puspita Halder (Tue Jul 23 2013 - 23:38:21 PDT)
- [AMBER] Problems with NAB Alexander Button (Wed Jul 24 2013 - 00:42:51 PDT)
- [AMBER] Problem in running antechamber.Unable to achieve self consistency to the tolerances specified devawati dutta (Wed Jul 24 2013 - 01:25:36 PDT)
- [AMBER] QM/MM using Gaussian03 as External Alfredo Quevedo (Wed Jul 24 2013 - 08:07:41 PDT)
- [AMBER] bad atom type: cl MMPBSA.py sribone.fcq.unc.edu.ar (Wed Jul 24 2013 - 08:57:26 PDT)
- [AMBER] residue selection Wang Chern Hoe (Dr) (Thu Jul 25 2013 - 01:28:51 PDT)
- [AMBER] Calculating diffusion Constant D Vijay Manickam Achari (Thu Jul 25 2013 - 03:07:19 PDT)
- [AMBER] Explicit vs Implicit solvent for REMD Parker de Waal (Thu Jul 25 2013 - 06:03:14 PDT)
- [AMBER] Amber11 bugfixes 19, 20 and 22 failed Massimiliano Porrini (Thu Jul 25 2013 - 07:55:25 PDT)
- [AMBER] TI with ifsc==2 Kepa K. Burusco (Thu Jul 25 2013 - 09:24:32 PDT)
- [AMBER] Amber force field for Benzene sulfonamide. loue chen (Thu Jul 25 2013 - 10:04:59 PDT)
- [AMBER] Error while umbrella sampling with distance restraint Meekyum Olivia Kim (Thu Jul 25 2013 - 11:45:56 PDT)
- [AMBER] PCA Contributions Pavan G (Thu Jul 25 2013 - 13:20:55 PDT)
- [AMBER] Error while umbrella sampling with distance restraint Meekyum Olivia Kim (Thu Jul 25 2013 - 14:08:11 PDT)
- [AMBER] MMPBSA.py Shashidhar Rao (Thu Jul 25 2013 - 19:49:05 PDT)
- [AMBER] Segmentation Error Sumra Wajid Abbasi 30-FBAS/MSBI/F09 (Thu Jul 25 2013 - 23:01:16 PDT)
- [AMBER] MMPBSA.py decomp, -deo, PB only problem Ryan Pavlovicz (Fri Jul 26 2013 - 08:29:34 PDT)
- Re: [AMBER] MMPBSA.py decomp, -deo, PB only problem Jason Swails (Fri Jul 26 2013 - 12:34:58 PDT)
- Re: [AMBER] MMPBSA.py decomp, -deo, PB only problem Ryan Pavlovicz (Sat Jul 27 2013 - 08:26:59 PDT)
- Re: [AMBER] MMPBSA.py decomp, -deo, PB only problem Daniel Roe (Sat Jul 27 2013 - 09:31:40 PDT)
- Re: [AMBER] MMPBSA.py decomp, -deo, PB only problem Ryan Pavlovicz (Sat Jul 27 2013 - 15:19:09 PDT)
- Re: [AMBER] MMPBSA.py decomp, -deo, PB only problem Jason Swails (Sun Jul 28 2013 - 06:15:23 PDT)
- Re: [AMBER] MMPBSA.py decomp, -deo, PB only problem Jason Swails (Sun Jul 28 2013 - 06:16:56 PDT)
- Re: [AMBER] MMPBSA.py decomp, -deo, PB only problem Ryan Pavlovicz (Mon Jul 29 2013 - 20:46:05 PDT)
- [AMBER] validation of MMPBSA results Asmita Gupta (Fri Jul 26 2013 - 08:52:11 PDT)
- [AMBER] DNA Phosphate error mohit mazumder (Fri Jul 26 2013 - 23:36:17 PDT)
- [AMBER] can thermodynamics integration be used for calculating binding free energy of peptides and proteins? sunyeping.aliyun.com (Sat Jul 27 2013 - 09:24:35 PDT)
- [AMBER] bond command sunyeping.aliyun.com (Sat Jul 27 2013 - 21:12:14 PDT)
- [AMBER] Methods for RESP charge generation Kamali Sripathi (Sun Jul 28 2013 - 09:05:02 PDT)
- [AMBER] isothermal compressibility kirtana S (Sun Jul 28 2013 - 13:29:38 PDT)
- [AMBER] antechamber yanyuna (Sun Jul 28 2013 - 19:44:12 PDT)
- [AMBER] about adding counter ions B. Bowie (Sun Jul 28 2013 - 21:44:15 PDT)
- [AMBER] Interaction energy-based residue-residue correlation matrix anu chandra (Sun Jul 28 2013 - 22:54:17 PDT)
- [AMBER] antechamber yanyuna (Sun Jul 28 2013 - 23:16:55 PDT)
- [AMBER] mmpbsa nonpolar contribution using stability calculations George Green (Mon Jul 29 2013 - 16:08:18 PDT)
- [AMBER] MMPBSA tianchuan1015 (Tue Jul 30 2013 - 03:17:35 PDT)
- [AMBER] mdread MMPBSA tianchuan1015 (Tue Jul 30 2013 - 03:19:27 PDT)
- [AMBER] mdread 372133720 (Tue Jul 30 2013 - 03:36:25 PDT)
- [AMBER] sander option "-radii" Soonmin Jang (Tue Jul 30 2013 - 06:14:08 PDT)
- [AMBER] Distance based mask for qmmask Fabrício Bracht (Tue Jul 30 2013 - 12:27:49 PDT)
- [AMBER] How to assign initial velocities (directly not by increasing temeperature) to water molecules Yan Duan (Tue Jul 30 2013 - 14:42:33 PDT)
- [AMBER] Checking Sander energy values FyD (Wed Jul 31 2013 - 00:15:15 PDT)
- [AMBER] igb8 SURFTEN SURFOFF berin karaman (Wed Jul 31 2013 - 01:33:21 PDT)
- [AMBER] how to add the pseudopotential via the Amber-Gaussian interface cwt (Wed Jul 31 2013 - 03:56:11 PDT)
- [AMBER] constructing single nucleotides in leap Brian Radak (Wed Jul 31 2013 - 06:21:23 PDT)
- [AMBER] Estimate error for TI calculations Kumar Sonu (Wed Jul 31 2013 - 10:07:47 PDT)
- Re: [AMBER] Fw: Re: MMPBSA problem Jason Swails (Wed Jul 31 2013 - 20:20:50 PDT)
- Last message date: Wed Jul 31 2013 - 20:30:04 PDT
- Archived on: Wed Dec 25 2024 - 05:54:50 PST
