Amber Archive Jan 2015: by author

abdennour braka
- [AMBER] harmonic restraint file (Wed Jan 28 2015 - 08:21:56 PST)
Adrian Roitberg
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 11:27:20 PST)
agarai.physics.iisc.ernet.in
- [AMBER] Force ramp pulling (Fri Jan 23 2015 - 09:14:07 PST)
Alessandro Contini
- Re: [AMBER] Group defining heavy atoms (Thu Jan 22 2015 - 01:11:58 PST)
- [AMBER] R: Group defining heavy atoms (Wed Jan 21 2015 - 09:43:16 PST)
Anupam Goel
- Re: [AMBER] energies too high (Fri Jan 16 2015 - 06:47:16 PST)
- Re: [AMBER] extract torsion angle data (Thu Jan 08 2015 - 14:43:04 PST)
- [AMBER] extract torsion angle data (Wed Jan 07 2015 - 23:34:17 PST)
- Re: [AMBER] nocut MD SHAKE error (Tue Jan 06 2015 - 13:19:00 PST)
- [AMBER] nocut MD SHAKE error (Mon Jan 05 2015 - 13:14:20 PST)
Aparna P
- [AMBER] Querry about puckering (Tue Jan 20 2015 - 22:36:29 PST)
Aronica, Pietro
- Re: [AMBER] MMPBSA Molsurf vs LCPO (Tue Jan 20 2015 - 11:39:02 PST)
- [AMBER] MMPBSA Molsurf vs LCPO (Tue Jan 20 2015 - 10:43:29 PST)
asdda asa
- Re: [AMBER] Atom type parameterization and prmtop file (Tue Jan 27 2015 - 19:32:00 PST)
- Re: [AMBER] Atom type parameterization and prmtop file (Mon Jan 26 2015 - 18:15:55 PST)
- [AMBER] Atom type parameterization and prmtop file (Sun Jan 25 2015 - 16:57:41 PST)
- Re: [AMBER] Question in Amber atom types (Thu Jan 22 2015 - 22:18:16 PST)
- [AMBER] Question in Amber atom types (Wed Jan 21 2015 - 16:26:13 PST)
- Re: [AMBER] Question of AM1-BCC (Wed Jan 21 2015 - 16:03:23 PST)
- [AMBER] Question of AM1-BCC (Tue Jan 20 2015 - 19:46:36 PST)
- Re: [AMBER] Significantly different results between MMPBSA and MMGBSA (Sun Jan 11 2015 - 01:26:07 PST)
- [AMBER] Significantly different results between MMPBSA and MMGBSA (Sat Jan 10 2015 - 19:55:04 PST)
Asmit Bhowmick
- [AMBER] GBSA speeds for big molecules (Tue Jan 27 2015 - 13:18:16 PST)
Asmita Gupta
- [AMBER] clustering in PC subspace (Fri Jan 30 2015 - 03:09:31 PST)
- Re: [AMBER] accelerated MD on 2 GPU cards (Sun Jan 11 2015 - 07:41:41 PST)
- [AMBER] accelerated MD on 2 GPU cards (Sun Jan 11 2015 - 04:43:26 PST)
Atila Petrosian
- Re: [AMBER] unusual structure after heating. why? (Sat Jan 24 2015 - 11:14:06 PST)
- Re: [AMBER] installation of AmberTools14 (Mon Jan 19 2015 - 14:02:19 PST)
- Re: [AMBER] installation of AmberTools14 (Mon Jan 19 2015 - 11:21:36 PST)
- Re: [AMBER] installation of AmberTools14 (Sun Jan 18 2015 - 11:01:13 PST)
- [AMBER] installation of AmberTools14 (Sun Jan 18 2015 - 10:22:16 PST)
- [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 12:08:13 PST)
- [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 11:38:36 PST)
- [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 10:31:04 PST)
- [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 00:49:33 PST)
Benjamin D Madej
- Re: [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 16:50:23 PST)
- Re: [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 11:45:16 PST)
BERGY
- Re: [AMBER] GPU error GTX card. (Thu Jan 22 2015 - 09:43:26 PST)
- [AMBER] GPU error GTX card. (Wed Jan 21 2015 - 09:27:58 PST)
Bill Ross
- Re: [AMBER] Printer (Fri Jan 30 2015 - 14:06:59 PST)
- Re: [AMBER] could not find vdW (Na+) type IP (Tue Jan 13 2015 - 08:46:42 PST)
Brent Krueger
- Re: [AMBER] bad atom type: OA (Tue Jan 20 2015 - 06:55:12 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Wed Jan 14 2015 - 07:57:19 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Tue Jan 13 2015 - 11:10:22 PST)
Brian Radak
- Re: [AMBER] FEP (Wed Jan 28 2015 - 11:15:24 PST)
Carlos Simmerling
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 07:34:16 PST)
- Re: [AMBER] GBSA speeds for big molecules (Wed Jan 28 2015 - 07:08:15 PST)
- Re: [AMBER] MMGBSA of several MD trajectories (Sun Jan 25 2015 - 06:49:52 PST)
- Re: [AMBER] Protein Drug explicit MD simulation (Thu Jan 22 2015 - 05:07:07 PST)
- Re: [AMBER] Which papers should be cited for ff14SB (Fri Jan 16 2015 - 08:24:41 PST)
- Re: [AMBER] The protein unfolded through the simulation (Wed Jan 07 2015 - 20:21:39 PST)
- Re: [AMBER] confusion about effect of number of solvent molecules on density (Tue Jan 06 2015 - 05:16:38 PST)
- Re: [AMBER] confusion about effect of number of solvent molecules on density (Tue Jan 06 2015 - 05:15:00 PST)
CHAMI F.
- [AMBER] cuda version 5 using gnu V 4.9.1 issues (Fri Jan 16 2015 - 07:25:00 PST)
Chinthaka Ratnaweera
- [AMBER] contacts with water (Thu Jan 01 2015 - 20:51:31 PST)
Chris
- [AMBER] How to defined a steered direction in SMD? (Fri Jan 09 2015 - 05:59:37 PST)
Chris Moth
- Re: [AMBER] FW: FW: clustering problem in ambertool14 (Fri Jan 02 2015 - 13:03:50 PST)
Daniel Roe
- Re: [AMBER] AmberTools 14 (Sat Jan 31 2015 - 19:40:41 PST)
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 13:43:55 PST)
- Re: [AMBER] clustering in PC subspace (Fri Jan 30 2015 - 13:24:59 PST)
- Re: [AMBER] wrap warning (Thu Jan 29 2015 - 08:14:31 PST)
- Re: [AMBER] cbrange in gnuplot (Wed Jan 28 2015 - 08:23:13 PST)
- Re: [AMBER] shell scripting within cpptraj input files (Wed Jan 28 2015 - 08:18:41 PST)
- Re: [AMBER] [cpptraj] Problem with nativecontacts (Wed Jan 28 2015 - 07:56:12 PST)
- Re: [AMBER] PCA variance using Freq = 108.587 * sqrt( 0.6 / Eigenvalue ) (Wed Jan 28 2015 - 07:26:03 PST)
- Re: [AMBER] GBSA speeds for big molecules (Wed Jan 28 2015 - 07:15:40 PST)
- Re: [AMBER] FW: FW: FW: FW: FW: clustering problem in ambertool14 (Mon Jan 26 2015 - 12:18:53 PST)
- Re: [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 11:53:00 PST)
- Re: [AMBER] PCA variance using Freq = 108.587 * sqrt( 0.6 / Eigenvalue ) (Sun Jan 25 2015 - 08:23:35 PST)
- Re: [AMBER] unusual structure after heating. why? (Sat Jan 24 2015 - 15:52:49 PST)
- Re: [AMBER] help in diffusion coefficient analysis (Fri Jan 23 2015 - 09:57:40 PST)
- Re: [AMBER] FW: FW: FW: FW: clustering problem in ambertool14 (Fri Jan 23 2015 - 09:02:31 PST)
- Re: [AMBER] help in diffusion coefficient (Thu Jan 22 2015 - 06:50:21 PST)
- Re: [AMBER] Trajectory processing using ptraj (Wed Jan 21 2015 - 07:36:35 PST)
- Re: [AMBER] HBond ANALYSIS (Tue Jan 20 2015 - 11:49:24 PST)
- Re: [AMBER] Trajectory processing using ptraj (Tue Jan 20 2015 - 10:27:55 PST)
- Re: [AMBER] Proper output form of DCCM Analysis using ptraj (Tue Jan 20 2015 - 10:19:44 PST)
- Re: [AMBER] HBond ANALYSIS (Tue Jan 20 2015 - 10:04:52 PST)
- Re: [AMBER] FW: FW: FW: clustering problem in ambertool14 (Tue Jan 20 2015 - 09:59:42 PST)
- Re: [AMBER] Principal Axis (Tue Jan 20 2015 - 09:43:25 PST)
- Re: [AMBER] installation of AmberTools14 (Sun Jan 18 2015 - 10:38:18 PST)
- Re: [AMBER] FW: FW: clustering problem in ambertool14 (Sat Jan 17 2015 - 15:58:55 PST)
- Re: [AMBER] Principal Axis (Fri Jan 16 2015 - 10:09:10 PST)
- Re: [AMBER] hydrogen bond charmm vs amber (Thu Jan 15 2015 - 13:14:57 PST)
- Re: [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 12:50:00 PST)
- Re: [AMBER] hydrogen bond charmm vs amber (Thu Jan 15 2015 - 12:42:20 PST)
- Re: [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 11:58:18 PST)
- Re: [AMBER] Extracting multiple frames by cpptraj (Thu Jan 15 2015 - 11:56:20 PST)
- Re: [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 10:39:25 PST)
- Re: [AMBER] How to fix 1-4 ELE error (Thu Jan 15 2015 - 08:35:26 PST)
- Re: [AMBER] cpptraj: structures not aligned anymore after 'run' keyword (Thu Jan 15 2015 - 08:24:30 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Mon Jan 12 2015 - 17:44:32 PST)
- Re: [AMBER] Calculating density during Radial distribution analysis (Mon Jan 12 2015 - 07:40:49 PST)
- Re: [AMBER] cpptraj.MPI (Fri Jan 09 2015 - 12:45:05 PST)
- Re: [AMBER] Vector command CPPTRAJ (Fri Jan 09 2015 - 07:21:48 PST)
- Re: [AMBER] cpptraj.MPI (Fri Jan 09 2015 - 10:40:17 PST)
- Re: [AMBER] pseudo F-statistic (pSF) (Thu Jan 08 2015 - 08:57:39 PST)
- Re: [AMBER] pseudo F-statistic (pSF) (Thu Jan 08 2015 - 08:56:02 PST)
- Re: [AMBER] CpptrajFile: error (Thu Jan 08 2015 - 08:12:09 PST)
- Re: [AMBER] extract torsion angle data (Thu Jan 08 2015 - 08:07:09 PST)
- Re: [AMBER] aMD plot (Daniel Roe) (Thu Jan 08 2015 - 07:29:24 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 13:53:49 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 12:26:00 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 11:47:41 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 10:05:35 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 09:26:49 PST)
- Re: [AMBER] aMD plot (Tue Jan 06 2015 - 20:34:59 PST)
- Re: [AMBER] FW: clustering problem in ambertool14 (Tue Jan 06 2015 - 15:24:28 PST)
- Re: [AMBER] nocut MD SHAKE error (Mon Jan 05 2015 - 14:31:08 PST)
- Re: [AMBER] RMSD calculation of a homodimer (Sun Jan 04 2015 - 16:32:12 PST)
- Re: [AMBER] clustering problem in ambertool14 (Fri Jan 02 2015 - 13:35:17 PST)
- Re: [AMBER] diffusion time step (Fri Jan 02 2015 - 11:24:50 PST)
- Re: [AMBER] FW: clustering problem in ambertool14 (Fri Jan 02 2015 - 11:00:45 PST)
- Re: [AMBER] contacts with water (Fri Jan 02 2015 - 10:54:23 PST)
- Re: [AMBER] Matrix correlation (Fri Jan 02 2015 - 10:46:00 PST)
- Re: [AMBER] aMD plot (Fri Jan 02 2015 - 10:26:01 PST)
David A Case
- Re: [AMBER] Problem with Ambertools14 (Sat Jan 31 2015 - 13:03:30 PST)
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Thu Jan 29 2015 - 08:24:21 PST)
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Thu Jan 29 2015 - 04:50:32 PST)
- Re: [AMBER] wrap warning (Thu Jan 29 2015 - 04:42:47 PST)
- Re: [AMBER] FEP (Wed Jan 28 2015 - 18:31:59 PST)
- Re: [AMBER] harmonic restraint file (Wed Jan 28 2015 - 10:17:24 PST)
- Re: [AMBER] How to run an antechamber for ligands containing silver [Ag] atom? (Wed Jan 28 2015 - 06:08:29 PST)
- Re: [AMBER] Targeted MD error (Wed Jan 28 2015 - 04:56:50 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Tue Jan 27 2015 - 12:06:03 PST)
- Re: [AMBER] Atom type parameterization and prmtop file (Tue Jan 27 2015 - 08:19:33 PST)
- Re: [AMBER] ambertools14 fresh installation fails (Tue Jan 27 2015 - 07:47:32 PST)
- Re: [AMBER] xleap does not known when compiling with mpi (Tue Jan 27 2015 - 07:41:23 PST)
- Re: [AMBER] max GPU cards per run (Tue Jan 27 2015 - 05:38:00 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Mon Jan 26 2015 - 07:09:27 PST)
- Re: [AMBER] Atom type parameterization and prmtop file (Sun Jan 25 2015 - 18:34:47 PST)
- Re: [AMBER] How to save structure at every minimisation/optimization cycle (Sat Jan 24 2015 - 09:16:48 PST)
- Re: [AMBER] How to save structure at every minimisation/optimization cycle (Fri Jan 23 2015 - 05:24:59 PST)
- Re: [AMBER] Group defining heavy atoms (Thu Jan 22 2015 - 04:58:52 PST)
- Re: [AMBER] Question in Amber atom types (Wed Jan 21 2015 - 18:13:10 PST)
- Re: [AMBER] GPU error GTX card. (Wed Jan 21 2015 - 16:58:31 PST)
- Re: [AMBER] Group defining heavy atoms (Wed Jan 21 2015 - 16:56:24 PST)
- Re: [AMBER] About statistical report of 'RMS deviation from ideal bonds/angles' (Wed Jan 21 2015 - 05:06:28 PST)
- Re: [AMBER] installation of AmberTools14 (Tue Jan 20 2015 - 04:47:22 PST)
- Re: [AMBER] installation of AmberTools14 (Mon Jan 19 2015 - 12:09:58 PST)
- Re: [AMBER] About: AMBER Advanced Tutorial 22 (Sun Jan 18 2015 - 17:07:11 PST)
- Re: [AMBER] Periodic image of iwrapped structure (Sun Jan 18 2015 - 17:04:55 PST)
- Re: [AMBER] installation of AmberTools14 (Sun Jan 18 2015 - 13:09:54 PST)
- Re: [AMBER] Why there is a conflict between ibelly and igb in REMD? (Sat Jan 17 2015 - 07:23:42 PST)
- Re: [AMBER] Reading chemical bonds from par7 files (Sat Jan 17 2015 - 06:55:48 PST)
- Re: [AMBER] energies too high (Fri Jan 16 2015 - 04:45:31 PST)
- Re: [AMBER] Error while running tleap in AMBER (Thu Jan 15 2015 - 06:29:49 PST)
- Re: [AMBER] help in force field (Wed Jan 14 2015 - 08:03:59 PST)
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Wed Jan 14 2015 - 04:31:46 PST)
- Re: [AMBER] Torsion restrain (Tue Jan 13 2015 - 16:25:38 PST)
- Re: [AMBER] could not find vdW (Na+) type IP (Mon Jan 12 2015 - 05:09:59 PST)
- Re: [AMBER] Error in Simulation of MN2+ containing complex (Mon Jan 12 2015 - 05:07:44 PST)
- Re: [AMBER] problem with rdparm in amb2gmx.pl (Sat Jan 10 2015 - 06:38:40 PST)
- Re: [AMBER] Using restraints to get a complex (Fri Jan 09 2015 - 05:06:56 PST)
- Re: [AMBER] Using restraints to get a complex (Thu Jan 08 2015 - 19:06:35 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 11:33:08 PST)
- Re: [AMBER] Equilibration problem large system in explicit solvent (Wed Jan 07 2015 - 08:29:24 PST)
- Re: [AMBER] nocut MD SHAKE error (Mon Jan 05 2015 - 14:39:35 PST)
- Re: [AMBER] Fwd: Checking bonds commanded with leap (Mon Jan 05 2015 - 08:19:36 PST)
- Re: [AMBER] Need help in Targeted MD (Mon Jan 05 2015 - 04:34:52 PST)
- Re: [AMBER] Fwd: Checking bonds commanded with leap (Mon Jan 05 2015 - 04:31:40 PST)
- Re: [AMBER] diffusion time step (Fri Jan 02 2015 - 05:10:01 PST)
- Re: [AMBER] Need help in Targeted MD (Fri Jan 02 2015 - 05:06:39 PST)
Dean Cuebas
- Re: [AMBER] Question of AM1-BCC (Wed Jan 21 2015 - 13:19:06 PST)
Debasish Mandal
- [AMBER] parameterization using antechember (Fri Jan 30 2015 - 04:07:39 PST)
Dhiraj Srivastava
- [AMBER] AmberTools 14 (Sat Jan 31 2015 - 19:31:38 PST)
Eiros Zamora, Juan
- Re: [AMBER] [cpptraj] Problem with nativecontacts (Thu Jan 29 2015 - 08:46:47 PST)
Emilio Lence
- Re: [AMBER] How to defined a steered direction in SMD? (Sun Jan 11 2015 - 04:50:23 PST)
Fabian Glaser
- Re: [AMBER] wrap warning (Thu Jan 29 2015 - 04:54:28 PST)
- [AMBER] wrap warning (Thu Jan 29 2015 - 00:33:17 PST)
- Re: [AMBER] ambertools14 fresh installation fails (Wed Jan 28 2015 - 05:01:24 PST)
- Re: [AMBER] ambertools14 fresh installation fails (Tue Jan 27 2015 - 05:55:13 PST)
- [AMBER] ambertools14 fresh installation fails (Tue Jan 27 2015 - 05:52:45 PST)
Fabian Gmail
- Re: [AMBER] ambertools14 fresh installation fails (Tue Jan 27 2015 - 12:35:42 PST)
Fatemeh Sadat Alavi
- [AMBER] ESP Charge for Fe (Mon Jan 05 2015 - 00:47:20 PST)
Federica Chiappori
- Re: [AMBER] FEP (Wed Jan 28 2015 - 02:10:45 PST)
- [AMBER] FEP (Wed Jan 14 2015 - 03:24:37 PST)
filip fratev
- Re: [AMBER] FEP (Wed Jan 28 2015 - 10:12:09 PST)
Francesco Pietra
- Re: [AMBER] Reading chemical bonds from par7 files (Sat Jan 17 2015 - 07:33:13 PST)
- Re: [AMBER] Reading chemical bonds from par7 files (Fri Jan 16 2015 - 09:04:57 PST)
- [AMBER] Reading chemical bonds from par7 files (Thu Jan 15 2015 - 00:18:22 PST)
- [AMBER] Fe(III)-OH2 vs Fe(II)-OH2 force constant (Tue Jan 13 2015 - 00:09:52 PST)
- Re: [AMBER] could not find vdW (Na+) type IP (Mon Jan 12 2015 - 09:09:53 PST)
- Re: [AMBER] could not find vdW (Na+) type IP (Mon Jan 12 2015 - 07:52:54 PST)
- [AMBER] could not find vdW (Na+) type IP (Mon Jan 12 2015 - 01:57:26 PST)
- Re: [AMBER] Fwd: Checking bonds commanded with leap (Mon Jan 05 2015 - 23:12:59 PST)
- Re: [AMBER] Fwd: Checking bonds commanded with leap (Mon Jan 05 2015 - 07:07:18 PST)
- [AMBER] Fwd: Checking bonds commanded with leap (Mon Jan 05 2015 - 00:45:47 PST)
- Re: [AMBER] Checking bonds commanded with leap (Mon Jan 05 2015 - 00:37:57 PST)
- [AMBER] Checking bonds commanded with leap (Sat Jan 03 2015 - 10:25:29 PST)
- [AMBER] About amber parameters for free dioxygen in water solution (Sat Jan 03 2015 - 01:27:15 PST)
FyD
- Re: [AMBER] ESP Charge for Fe (Tue Jan 06 2015 - 01:18:59 PST)
- Re: [AMBER] Fwd: Checking bonds commanded with leap (Mon Jan 05 2015 - 23:01:27 PST)
Gerald Monard
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 14:56:14 PST)
- Re: [AMBER] NVE GPU question (Thu Jan 22 2015 - 11:13:17 PST)
- Re: [AMBER] Question of AM1-BCC (Wed Jan 21 2015 - 00:18:17 PST)
- Re: [AMBER] Checking bonds commanded with leap (Sun Jan 04 2015 - 08:35:52 PST)
Giovanni Bussi
- Re: [AMBER] Help in AMBER+PLUMED interface (Wed Jan 28 2015 - 23:41:27 PST)
- [AMBER] Help in AMBER+PLUMED interface (Tue Jan 27 2015 - 23:37:44 PST)
Guillaume Roellinger
- [AMBER] cpptraj: structures not aligned anymore after 'run' keyword (Wed Jan 14 2015 - 05:06:23 PST)
Gustavo Seabra
- Re: [AMBER] Using DFTB parameters (Halorg) in Amber12 (Tue Jan 13 2015 - 03:58:07 PST)
Hadeer ELHabashy
- Re: [AMBER] Periodic image of iwrapped structure (Thu Jan 22 2015 - 14:46:12 PST)
- [AMBER] About: AMBER Advanced Tutorial 22 (Sun Jan 18 2015 - 15:34:50 PST)
- [AMBER] Periodic image of iwrapped structure (Sun Jan 18 2015 - 15:05:13 PST)
- [AMBER] The protein unfolded through the simulation (Wed Jan 07 2015 - 17:06:36 PST)
Hai Nguyen
- Re: [AMBER] Printing out matrix labels (Fri Jan 30 2015 - 19:20:42 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 11:35:16 PST)
Hannes Loeffler
- Re: [AMBER] parameterization using antechember (Fri Jan 30 2015 - 04:16:12 PST)
- Re: [AMBER] FEP (Thu Jan 29 2015 - 03:05:46 PST)
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Thu Jan 29 2015 - 02:43:35 PST)
- Re: [AMBER] problem with antechamber (Wed Jan 28 2015 - 03:52:48 PST)
- Re: [AMBER] FEP (Wed Jan 28 2015 - 02:34:47 PST)
- Re: [AMBER] problem with antechamber (Wed Jan 28 2015 - 02:04:43 PST)
- Re: [AMBER] problem with antechamber (Wed Jan 28 2015 - 01:58:16 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Wed Jan 14 2015 - 05:26:50 PST)
- Re: [AMBER] FEP (Wed Jan 14 2015 - 03:48:37 PST)
- Re: [AMBER] diffusion coeficient (Mon Jan 12 2015 - 01:51:26 PST)
- Re: [AMBER] Help in AMBER (Mon Jan 12 2015 - 01:24:36 PST)
- Re: [AMBER] Problem in creating prepin file (Mon Jan 12 2015 - 01:19:02 PST)
hannes.loeffler.stfc.ac.uk
- Re: [AMBER] FEP (Wed Jan 28 2015 - 12:52:10 PST)
- Re: [AMBER] FEP (Wed Jan 28 2015 - 11:44:14 PST)
- Re: [AMBER] FEP (Wed Jan 28 2015 - 10:56:17 PST)
- Re: [AMBER] problem with antechamber (Wed Jan 28 2015 - 00:10:20 PST)
- Re: [AMBER] problem with rdparm in amb2gmx.pl (Sat Jan 10 2015 - 03:51:32 PST)
- Re: [AMBER] Solvation free energy using soft core potential (Thu Jan 01 2015 - 07:26:13 PST)
Harald Lanig
- [AMBER] [MGMS-DS]: Molecular Modelling Workshop March 9-11, 2015 in Erlangen, Germany (Wed Jan 14 2015 - 03:39:07 PST)
Harmeet Kaur
- [AMBER] max GPU cards per run (Tue Jan 27 2015 - 01:03:49 PST)
Hector A. Baldoni
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 16:58:56 PST)
Himanshu Joshi
- Re: [AMBER] AMBER 14 installation in cray machine : Problem related to parallel building (Mon Jan 19 2015 - 02:03:42 PST)
- [AMBER] AMBER 14 installation in cray machine : Problem related to parallel building (Sat Jan 17 2015 - 09:53:47 PST)
- Re: [AMBER] chamber : psf to amber parmtop (Thu Jan 01 2015 - 20:00:43 PST)
- [AMBER] chamber : psf to amber parmtop (Thu Jan 01 2015 - 04:33:47 PST)
Houcemeddine Othman
- [AMBER] bad atom type: OA (Tue Jan 20 2015 - 02:59:01 PST)
- [AMBER] Free energy decomposing calculation time with MMPBSA.py (Mon Jan 12 2015 - 02:12:17 PST)
Ibrahim Said
- Re: [AMBER] CpptrajFile: error (Thu Jan 08 2015 - 04:03:56 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 12:33:50 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 12:12:00 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 11:39:52 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 11:08:49 PST)
- Re: [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 09:42:24 PST)
- [AMBER] CpptrajFile: error (Wed Jan 07 2015 - 09:04:08 PST)
- [AMBER] RMSD calculation of a homodimer (Sun Jan 04 2015 - 08:21:23 PST)
Ilyas Yildirim
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 11:22:39 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 02:13:58 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 07:11:03 PST)
James Starlight
- Re: [AMBER] shell scripting within cpptraj input files (Wed Jan 28 2015 - 01:38:56 PST)
- [AMBER] shell scripting within cpptraj input files (Wed Jan 28 2015 - 01:21:28 PST)
- [AMBER] MMGBSA of several MD trajectories (Sun Jan 25 2015 - 06:31:31 PST)
- Re: [AMBER] Trajectory processing using ptraj (Wed Jan 21 2015 - 05:45:00 PST)
- [AMBER] Trajectory processing using ptraj (Tue Jan 20 2015 - 09:53:41 PST)
Jan-Philip Gehrcke
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Wed Jan 14 2015 - 04:26:33 PST)
Jasmine
- [AMBER] Problem in creating prepin file (Mon Jan 12 2015 - 00:42:04 PST)
Jason Swails
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 11:57:07 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 10:07:39 PST)
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Fri Jan 30 2015 - 07:48:07 PST)
- Re: [AMBER] Regarding MCPB (Fri Jan 30 2015 - 03:15:27 PST)
- Re: [AMBER] big cavity in the trajectory (Fri Jan 30 2015 - 01:04:25 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Thu Jan 29 2015 - 18:26:05 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Thu Jan 29 2015 - 09:42:32 PST)
- Re: [AMBER] Regarding MCPB (Thu Jan 29 2015 - 06:27:06 PST)
- Re: [AMBER] POPC membrane separation. (Thu Jan 29 2015 - 05:49:42 PST)
- Re: [AMBER] wrap warning (Thu Jan 29 2015 - 05:45:26 PST)
- Re: [AMBER] FEP (Wed Jan 28 2015 - 14:25:02 PST)
- Re: [AMBER] FEP (Wed Jan 28 2015 - 12:04:21 PST)
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Wed Jan 28 2015 - 09:54:08 PST)
- Re: [AMBER] Help in AMBER+PLUMED interface (Wed Jan 28 2015 - 06:02:41 PST)
- Re: [AMBER] Targeted MD error (Wed Jan 28 2015 - 05:00:44 PST)
- Re: [AMBER] GBSA speeds for big molecules (Tue Jan 27 2015 - 14:18:35 PST)
- Re: [AMBER] ambertools14 fresh installation fails (Tue Jan 27 2015 - 14:12:25 PST)
- Re: [AMBER] ambertools14 fresh installation fails (Tue Jan 27 2015 - 08:33:54 PST)
- Re: [AMBER] help in minimization (Tue Jan 27 2015 - 08:17:30 PST)
- Re: [AMBER] Lipid 14 format problem (Tue Jan 27 2015 - 07:59:05 PST)
- Re: [AMBER] FW: FW: FW: FW: FW: clustering problem in ambertool14 (Mon Jan 26 2015 - 08:21:30 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Mon Jan 26 2015 - 07:48:22 PST)
- Re: [AMBER] how to choose the final binding mode (Mon Jan 26 2015 - 07:27:20 PST)
- Re: [AMBER] unusual structure after heating. why? (Sat Jan 24 2015 - 12:26:51 PST)
- Re: [AMBER] Force ramp pulling (Sat Jan 24 2015 - 12:06:02 PST)
- Re: [AMBER] NVE GPU question (Fri Jan 23 2015 - 08:18:54 PST)
- Re: [AMBER] NVE GPU question (Fri Jan 23 2015 - 07:37:55 PST)
- Re: [AMBER] help in diffusion coefficient analysis (Fri Jan 23 2015 - 01:36:55 PST)
- Re: [AMBER] How to write the Amber code(s) to calculate pi-pi stacking interactions, polar contacts (Fri Jan 23 2015 - 01:30:55 PST)
- Re: [AMBER] Periodic image of iwrapped structure (Thu Jan 22 2015 - 14:57:05 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 14:50:31 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 13:28:41 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 12:05:52 PST)
- Re: [AMBER] Group defining heavy atoms (Thu Jan 22 2015 - 04:09:00 PST)
- Re: [AMBER] PMEMD Error (Thu Jan 22 2015 - 03:38:57 PST)
- Re: [AMBER] help in analysis (Wed Jan 21 2015 - 06:08:49 PST)
- Re: [AMBER] Proper output form of DCCM Analysis using ptraj (Wed Jan 21 2015 - 04:41:19 PST)
- Re: [AMBER] Question of AM1-BCC (Wed Jan 21 2015 - 04:26:22 PST)
- Re: [AMBER] help in analysis (Wed Jan 21 2015 - 04:12:30 PST)
- Re: [AMBER] MMPBSA Molsurf vs LCPO (Tue Jan 20 2015 - 11:52:10 PST)
- Re: [AMBER] bad atom type: OA (Tue Jan 20 2015 - 09:21:29 PST)
- Re: [AMBER] bad atom type: OA (Tue Jan 20 2015 - 05:19:59 PST)
- Re: [AMBER] AMBER 14 installation in cray machine : Problem related to parallel building (Mon Jan 19 2015 - 05:32:04 PST)
- Re: [AMBER] AMBER 14 installation in cray machine : Problem related to parallel building (Sat Jan 17 2015 - 10:13:53 PST)
- Re: [AMBER] hydrogen bond charmm vs amber (Thu Jan 15 2015 - 11:32:51 PST)
- Re: [AMBER] Problem with idecomp in MMPBSA (Thu Jan 15 2015 - 07:52:28 PST)
- Re: [AMBER] Error while running tleap in AMBER (Thu Jan 15 2015 - 06:23:33 PST)
- Re: [AMBER] Reading chemical bonds from par7 files (Thu Jan 15 2015 - 05:10:33 PST)
- Re: [AMBER] unusual structure after heating. why? (Thu Jan 15 2015 - 04:42:29 PST)
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Thu Jan 15 2015 - 04:11:49 PST)
- Re: [AMBER] cpptraj: structures not aligned anymore after 'run' keyword (Wed Jan 14 2015 - 19:03:50 PST)
- Re: [AMBER] FEP (Wed Jan 14 2015 - 16:10:18 PST)
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Wed Jan 14 2015 - 11:24:22 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Tue Jan 13 2015 - 10:18:57 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Tue Jan 13 2015 - 09:38:38 PST)
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Mon Jan 12 2015 - 12:10:00 PST)
- Re: [AMBER] Amber 14 Performance and Other Questions (Mon Jan 12 2015 - 11:26:03 PST)
- Re: [AMBER] could not find vdW (Na+) type IP (Mon Jan 12 2015 - 09:16:46 PST)
- Re: [AMBER] pbsa question (Mon Jan 12 2015 - 08:41:44 PST)
- Re: [AMBER] could not find vdW (Na+) type IP (Mon Jan 12 2015 - 08:31:50 PST)
- Re: [AMBER] Free energy decomposing calculation time with MMPBSA.py (Mon Jan 12 2015 - 05:28:07 PST)
- Re: [AMBER] pbsa question (Mon Jan 12 2015 - 05:20:11 PST)
- Re: [AMBER] Calculating density during Radial distribution analysis (Mon Jan 12 2015 - 05:18:11 PST)
- Re: [AMBER] How to defined a steered direction in SMD? (Sun Jan 11 2015 - 07:05:16 PST)
- Re: [AMBER] Significantly different results between MMPBSA and MMGBSA (Sat Jan 10 2015 - 20:04:21 PST)
- Re: [AMBER] Constant values in prmtop (Fri Jan 09 2015 - 04:03:25 PST)
- Re: [AMBER] extract torsion angle data (Thu Jan 08 2015 - 05:28:12 PST)
- Re: [AMBER] ABOUT NPT and PMEMD.CUDA (Thu Jan 08 2015 - 05:16:37 PST)
- Re: [AMBER] Equilibration problem large system in explicit solvent (Wed Jan 07 2015 - 06:20:24 PST)
- Re: [AMBER] Need help in Targeted MD (Mon Jan 05 2015 - 05:22:56 PST)
- Re: [AMBER] About amber parameters for free dioxygen in water solution (Sat Jan 03 2015 - 04:51:06 PST)
- Re: [AMBER] chamber : psf to amber parmtop (Thu Jan 01 2015 - 13:25:48 PST)
Jiapu Zhang
- [AMBER] How to write the Amber code(s) to calculate pi-pi stacking interactions, polar contacts (Thu Jan 22 2015 - 22:36:32 PST)
Jinfeng Huang
- [AMBER] Why there is a conflict between ibelly and igb in REMD? (Sat Jan 17 2015 - 05:59:52 PST)
Jonathan Gough
- [AMBER] Which papers should be cited for ff14SB (Thu Jan 15 2015 - 09:56:13 PST)
- Re: [AMBER] cpptraj.MPI (Fri Jan 09 2015 - 11:39:34 PST)
- Re: [AMBER] cpptraj.MPI (Fri Jan 09 2015 - 11:10:24 PST)
- [AMBER] cpptraj.MPI (Fri Jan 09 2015 - 10:30:54 PST)
- Re: [AMBER] pseudo F-statistic (pSF) (Thu Jan 08 2015 - 09:20:33 PST)
- Re: [AMBER] pseudo F-statistic (pSF) (Thu Jan 08 2015 - 09:00:36 PST)
- Re: [AMBER] pseudo F-statistic (pSF) (Thu Jan 08 2015 - 08:20:32 PST)
- Re: [AMBER] pseudo F-statistic (pSF) (Sun Jan 04 2015 - 10:05:00 PST)
Joseph Baker
- Re: [AMBER] NVE GPU question (Fri Jan 23 2015 - 08:10:54 PST)
- Re: [AMBER] NVE GPU question (Fri Jan 23 2015 - 07:03:30 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 16:26:24 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 15:24:04 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 14:22:59 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 12:37:21 PST)
- [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 11:20:58 PST)
Juan Eiros Zamora
- [AMBER] [cpptraj] Problem with nativecontacts (Wed Jan 28 2015 - 05:02:10 PST)
Karl Kirschner
- Re: [AMBER] Principal Axis (Wed Jan 21 2015 - 00:49:35 PST)
- [AMBER] Principal Axis (Fri Jan 16 2015 - 02:01:15 PST)
Kenneth Huang
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Wed Jan 14 2015 - 14:30:37 PST)
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Tue Jan 13 2015 - 20:46:23 PST)
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Mon Jan 12 2015 - 22:28:03 PST)
- [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Mon Jan 12 2015 - 11:45:52 PST)
Khuong Truong Gia
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Fri Jan 16 2015 - 18:27:13 PST)
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Thu Jan 15 2015 - 18:23:09 PST)
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Thu Jan 15 2015 - 00:24:51 PST)
- [AMBER] Amber11: CUDA-enabled version does not work (Tue Jan 13 2015 - 22:02:50 PST)
Kshatresh Dutta Dubey
- [AMBER] Help regarding potential surface scan using external interface (Sat Jan 31 2015 - 12:02:57 PST)
- Re: [AMBER] How to save structure at every minimisation/optimization cycle (Fri Jan 23 2015 - 10:02:14 PST)
- [AMBER] How to save structure at every minimisation/optimization cycle (Fri Jan 23 2015 - 02:09:26 PST)
- Re: [AMBER] How to fix 1-4 ELE error (Thu Jan 15 2015 - 08:59:54 PST)
- [AMBER] How to fix 1-4 ELE error (Thu Jan 15 2015 - 07:17:18 PST)
lalvarez.qi.fcen.uba.ar
- [AMBER] Problem with idecomp in MMPBSA (Thu Jan 15 2015 - 07:01:03 PST)
Lara rajam
- [AMBER] Torsion restrain (Tue Jan 13 2015 - 14:31:16 PST)
Lucia Alvarez
- [AMBER] Fwd: MMPBSA problem when using idecomp (Wed Jan 14 2015 - 09:18:44 PST)
Mahad Gatti Iou
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Fri Jan 30 2015 - 07:33:03 PST)
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Thu Jan 29 2015 - 05:10:32 PST)
- Re: [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Thu Jan 29 2015 - 01:50:41 PST)
- [AMBER] FATAL: Atom .R<RU5 13>.A does not have a type. (Wed Jan 28 2015 - 09:01:52 PST)
Mahendra B Thapa
- Re: [AMBER] FW: FW: FW: FW: FW: clustering problem in ambertool14 (Mon Jan 26 2015 - 07:42:41 PST)
- Re: [AMBER] FW: FW: FW: FW: clustering problem in ambertool14 (Fri Jan 23 2015 - 06:24:53 PST)
- Re: [AMBER] FW: FW: FW: clustering problem in ambertool14 (Sun Jan 18 2015 - 08:01:46 PST)
- Re: [AMBER] FW: FW: clustering problem in ambertool14 (Sat Jan 17 2015 - 08:01:24 PST)
- [AMBER] Extracting multiple frames by cpptraj (Thu Jan 15 2015 - 11:45:06 PST)
- Re: [AMBER] FW: clustering problem in ambertool14 (Tue Jan 06 2015 - 14:47:36 PST)
- Re: [AMBER] FW: FW: clustering problem in ambertool14 (Fri Jan 02 2015 - 12:48:39 PST)
- Re: [AMBER] FW: clustering problem in ambertool14 (Fri Jan 02 2015 - 08:08:40 PST)
Marc van der Kamp
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 07:04:18 PST)
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 06:50:42 PST)
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 04:41:20 PST)
- Re: [AMBER] shell scripting within cpptraj input files (Wed Jan 28 2015 - 01:35:06 PST)
Maryam Hamzehee
- Re: [AMBER] problem with antechamber (Wed Jan 28 2015 - 05:22:22 PST)
- Re: [AMBER] problem with antechamber (Wed Jan 28 2015 - 03:45:46 PST)
- Re: [AMBER] problem with antechamber (Wed Jan 28 2015 - 01:40:58 PST)
- [AMBER] problem with antechamber (Tue Jan 27 2015 - 22:27:46 PST)
mmaestre.gate.sinica.edu.tw
- Re: [AMBER] Torsion restrain (Tue Jan 13 2015 - 15:20:26 PST)
- Re: [AMBER] Using restraints to get a complex (Sun Jan 11 2015 - 18:44:03 PST)
- Re: [AMBER] Using restraints to get a complex (Sun Jan 11 2015 - 16:48:51 PST)
- Re: [AMBER] Using restraints to get a complex (Thu Jan 08 2015 - 21:56:14 PST)
- Re: [AMBER] Using restraints to get a complex (Thu Jan 08 2015 - 16:40:09 PST)
- [AMBER] Using restraints to get a complex (Thu Jan 08 2015 - 00:32:14 PST)
Mohd Farid Ismail
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Fri Jan 16 2015 - 23:17:13 PST)
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Thu Jan 15 2015 - 18:53:24 PST)
- [AMBER] Constant values in prmtop (Fri Jan 09 2015 - 01:45:59 PST)
Muthukumaran R
- Re: [AMBER] PCA variance using Freq = 108.587 * sqrt( 0.6 / Eigenvalue ) (Sun Jan 25 2015 - 21:40:25 PST)
- [AMBER] PCA variance using Freq = 108.587 * sqrt( 0.6 / Eigenvalue ) (Sun Jan 25 2015 - 07:42:40 PST)
nealec
- [AMBER] Missing psi dihedral at cationic N-terminus of protein/peptide? (Tue Jan 06 2015 - 16:54:01 PST)
newamber list
- Re: [AMBER] hydrogen bond charmm vs amber (Thu Jan 15 2015 - 13:00:09 PST)
- Re: [AMBER] hydrogen bond charmm vs amber (Thu Jan 15 2015 - 12:06:10 PST)
- [AMBER] hydrogen bond charmm vs amber (Thu Jan 15 2015 - 11:20:20 PST)
- Re: [AMBER] diffusion time step (Fri Jan 02 2015 - 13:24:11 PST)
- Re: [AMBER] diffusion time step (Fri Jan 02 2015 - 08:12:07 PST)
- [AMBER] diffusion time step (Wed Dec 31 2014 - 18:14:59 PST)
Novosielski, Ryan
- Re: [AMBER] Amber11: CUDA-enabled version does not work (Thu Jan 15 2015 - 20:48:10 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Wed Jan 14 2015 - 08:05:29 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Wed Jan 14 2015 - 07:33:39 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Tue Jan 13 2015 - 11:23:40 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Tue Jan 13 2015 - 10:53:55 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Tue Jan 13 2015 - 09:46:29 PST)
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Tue Jan 13 2015 - 09:20:39 PST)
- [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Mon Jan 12 2015 - 14:47:06 PST)
- Re: [AMBER] Amber 14 Performance and Other Questions (Mon Jan 12 2015 - 11:43:07 PST)
- Re: [AMBER] Amber 14 Performance and Other Questions (Mon Jan 12 2015 - 11:11:38 PST)
- Re: [AMBER] accelerated MD on 2 GPU cards (Sun Jan 11 2015 - 07:45:03 PST)
orion shih
- [AMBER] Purchase second GPU for AMBER? (Thu Jan 15 2015 - 21:34:05 PST)
Pallavi Mohanty
- [AMBER] Targeted MD error (Tue Jan 27 2015 - 22:11:21 PST)
- Re: [AMBER] Need help in Targeted MD (Mon Jan 05 2015 - 05:04:02 PST)
- Re: [AMBER] Need help in Targeted MD (Mon Jan 05 2015 - 04:01:47 PST)
- Re: [AMBER] Need help in Targeted MD (Thu Jan 01 2015 - 22:14:03 PST)
Paul Mortenson
- Re: [AMBER] help in analysis (Wed Jan 21 2015 - 05:34:41 PST)
Pengfei Li
- Re: [AMBER] bcl script side chain optimization using Gaussian-Reg (Sat Jan 24 2015 - 04:53:19 PST)
- Re: [AMBER] Errors during Building Sidechain Model（MCPB program） (Sat Jan 17 2015 - 07:37:44 PST)
- Re: [AMBER] 回复： Errors during Adding hydrogen atoms to the PDB file（MCPB program） (Thu Jan 08 2015 - 08:55:12 PST)
- Re: [AMBER] Error during Adding Fragment（about MCPB ） (Thu Jan 08 2015 - 08:45:28 PST)
- Re: [AMBER] ZN metal parametrization using MCPB -reg (Thu Jan 08 2015 - 08:37:24 PST)
pradeep pant
- [AMBER] Protein Drug explicit MD simulation (Thu Jan 22 2015 - 05:03:30 PST)
- Re: [AMBER] could not find vdW (Na+) type IP (Tue Jan 13 2015 - 00:33:17 PST)
Pragya Priyadarshini
- [AMBER] Regarding MCPB (Fri Jan 30 2015 - 01:01:26 PST)
- [AMBER] Regarding MCPB (Thu Jan 29 2015 - 03:53:29 PST)
R.G. Mantell
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Wed Jan 28 2015 - 10:27:41 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Wed Jan 28 2015 - 10:20:29 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Mon Jan 26 2015 - 07:34:13 PST)
- [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Mon Jan 26 2015 - 06:42:55 PST)
Ray Luo, Ph.D.
- Re: [AMBER] MMPBSA Molsurf vs LCPO (Tue Jan 20 2015 - 12:06:11 PST)
- Re: [AMBER] MMPBSA Molsurf vs LCPO (Tue Jan 20 2015 - 11:01:31 PST)
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Wed Jan 14 2015 - 09:51:28 PST)
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Tue Jan 13 2015 - 10:08:41 PST)
- Re: [AMBER] AmberTools14 MMPBSA CalcError with complex.prmtop and SA Bomb in use_sander=1 (Mon Jan 12 2015 - 15:26:01 PST)
- Re: [AMBER] Significantly different results between MMPBSA and MMGBSA (Sun Jan 11 2015 - 16:08:59 PST)
Rebeca García Fandiño
- [AMBER] problem with rdparm in amb2gmx.pl (Sat Jan 10 2015 - 02:47:35 PST)
Robin Jain
- [AMBER] help in minimization (Tue Jan 27 2015 - 07:29:34 PST)
- [AMBER] help in diffusion coefficient analysis (Fri Jan 23 2015 - 00:02:40 PST)
- [AMBER] help in diffusion coefficient (Thu Jan 22 2015 - 01:22:03 PST)
- [AMBER] help in analysis (Wed Jan 21 2015 - 02:38:41 PST)
- [AMBER] help in force field (Wed Jan 14 2015 - 06:43:47 PST)
- [AMBER] Help in AMBER (Mon Jan 12 2015 - 00:45:11 PST)
Romero, Raquel
- Re: [AMBER] Lipid 14 format problem (Tue Jan 27 2015 - 05:38:46 PST)
- Re: [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 14:07:22 PST)
- Re: [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 08:56:06 PST)
- [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 04:44:48 PST)
Rosemary Mantell
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Tue Jan 27 2015 - 10:14:24 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Tue Jan 27 2015 - 10:13:05 PST)
Ross Walker
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 12:03:36 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 12:00:35 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 09:24:02 PST)
- Re: [AMBER] POPC membrane separation. (Wed Jan 28 2015 - 19:13:07 PST)
- [AMBER] AMBER Workshop Announcement - Haifa Israel, Sun Apr 26th to 30th. (Tue Jan 27 2015 - 16:55:10 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Tue Jan 27 2015 - 10:54:32 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Mon Jan 26 2015 - 07:48:27 PST)
- Re: [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 07:18:09 PST)
- Re: [AMBER] NVE GPU question (Fri Jan 23 2015 - 06:04:59 PST)
- Re: [AMBER] NVE GPU question (Thu Jan 22 2015 - 10:48:28 PST)
- Re: [AMBER] GPU error GTX card. (Thu Jan 22 2015 - 09:34:32 PST)
- Re: [AMBER] cuda version 5 using gnu V 4.9.1 issues (Fri Jan 16 2015 - 12:16:43 PST)
- Re: [AMBER] Purchase second GPU for AMBER? (Fri Jan 16 2015 - 12:09:59 PST)
- Re: [AMBER] Amber 14 Performance and Other Questions (Mon Jan 12 2015 - 11:53:46 PST)
- Re: [AMBER] Using restraints to get a complex (Sun Jan 11 2015 - 18:37:44 PST)
- Re: [AMBER] accelerated MD on 2 GPU cards (Sun Jan 11 2015 - 11:31:55 PST)
Ryan Novosielski
- Re: [AMBER] accelerated MD on 2 GPU cards (Sun Jan 11 2015 - 06:39:31 PST)
Saeed Nasiri
- [AMBER] xleap does not known when compiling with mpi (Mon Jan 26 2015 - 23:50:59 PST)
sailu
- Re: [AMBER] AMBER Digest, Vol 1109, Issue 1 (Sat Jan 24 2015 - 21:09:33 PST)
- [AMBER] bcl script side chain optimization using Gaussian-Reg (Sat Jan 24 2015 - 03:14:51 PST)
- [AMBER] ZN metal parametrization using MCPB -reg (Thu Jan 01 2015 - 05:43:40 PST)
Sarah Witzke
- Re: [AMBER] Lipid 14 format problem (Mon Jan 26 2015 - 16:26:59 PST)
Scott Brozell
- Re: [AMBER] Intel Compilers, SSE_TYPES, and auto CPU dispatch (Wed Jan 14 2015 - 09:52:58 PST)
Scott Le Grand
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Fri Jan 30 2015 - 09:38:54 PST)
- Re: [AMBER] max GPU cards per run (Thu Jan 29 2015 - 18:15:59 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Thu Jan 29 2015 - 18:14:44 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Thu Jan 29 2015 - 08:51:22 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Wed Jan 28 2015 - 19:52:59 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Wed Jan 28 2015 - 12:22:10 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Wed Jan 28 2015 - 10:00:11 PST)
- Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent (Tue Jan 27 2015 - 15:31:19 PST)
- Re: [AMBER] Purchase second GPU for AMBER? (Fri Jan 16 2015 - 12:16:08 PST)
Shreeramesh
- [AMBER] How to run an antechamber for ligands containing silver [Ag] atom? (Wed Jan 28 2015 - 05:44:00 PST)
- [AMBER] Error while running tleap in AMBER (Thu Jan 15 2015 - 05:08:05 PST)
Sourav Purohit
- [AMBER] PMEMD Error (Wed Jan 21 2015 - 23:20:07 PST)
- [AMBER] Vector command CPPTRAJ (Fri Jan 09 2015 - 00:44:35 PST)
Suchetana Gupta
- Re: [AMBER] Proper output form of DCCM Analysis using ptraj (Wed Jan 21 2015 - 21:16:30 PST)
- Re: [AMBER] Proper output form of DCCM Analysis using ptraj (Tue Jan 20 2015 - 20:45:44 PST)
- Re: [AMBER] Proper output form of DCCM Analysis using ptraj (Tue Jan 20 2015 - 20:01:16 PST)
Suchetana Gupta bt13d072
- [AMBER] Proper output form of DCCM Analysis using ptraj (Tue Jan 20 2015 - 05:40:09 PST)
Sylvester Tumusiime
- Re: [AMBER] cbrange in gnuplot (Wed Jan 28 2015 - 12:00:22 PST)
- [AMBER] cbrange in gnuplot (Mon Jan 26 2015 - 12:26:42 PST)
- Re: [AMBER] HBond ANALYSIS (Tue Jan 20 2015 - 12:25:00 PST)
- Re: [AMBER] HBond ANALYSIS (Tue Jan 20 2015 - 11:36:38 PST)
- [AMBER] HBond ANALYSIS (Sun Jan 18 2015 - 21:44:01 PST)
- [AMBER] Calculating density during Radial distribution analysis (Sun Jan 11 2015 - 12:45:22 PST)
- Re: [AMBER] Matrix correlation (Sun Jan 04 2015 - 15:58:12 PST)
- [AMBER] Matrix correl (Thu Jan 01 2015 - 19:18:34 PST)
- [AMBER] Matrix correlation (Thu Jan 01 2015 - 16:19:25 PST)
Thomas Cheatham
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 08:40:25 PST)
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 07:36:49 PST)
- Re: [AMBER] Fwd: NVE GPU question (Thu Jan 22 2015 - 14:58:06 PST)
- Re: [AMBER] accelerated MD on 2 GPU cards (Sun Jan 11 2015 - 11:38:13 PST)
- Re: [AMBER] pseudo F-statistic (pSF) (Thu Jan 08 2015 - 09:05:58 PST)
- Re: [AMBER] The protein unfolded through the simulation (Wed Jan 07 2015 - 20:13:34 PST)
Thomas Evangelidis
- Re: [AMBER] aMD plot (Sat Jan 03 2015 - 02:38:31 PST)
Thomas Exner
- Re: [AMBER] Group defining heavy atoms (Thu Jan 22 2015 - 00:47:31 PST)
- Re: [AMBER] R: Group defining heavy atoms (Wed Jan 21 2015 - 11:01:16 PST)
- [AMBER] Group defining heavy atoms (Wed Jan 21 2015 - 09:20:15 PST)
Tong Zhu
- [AMBER] big cavity in the trajectory (Fri Jan 30 2015 - 00:29:01 PST)
Vipin Ruhela
- [AMBER] confusion about effect of number of solvent molecules on density (Tue Jan 06 2015 - 05:08:14 PST)
Vlad Cojocaru
- [AMBER] Free Energy Workshop, Münster, March 9-11, 2015 (Fri Jan 09 2015 - 01:20:48 PST)
Waldner, Birgit
- Re: [AMBER] Equilibration problem large system in explicit solvent (Thu Jan 08 2015 - 00:30:30 PST)
- [AMBER] Equilibration problem large system in explicit solvent (Wed Jan 07 2015 - 05:12:20 PST)
William Hester
- Re: [AMBER] POPC membrane separation. (Fri Jan 30 2015 - 03:55:12 PST)
- Re: [AMBER] POPC membrane separation. (Thu Jan 29 2015 - 04:32:26 PST)
- [AMBER] POPC membrane separation. (Wed Jan 28 2015 - 08:13:10 PST)
wjli
- [AMBER] 回复： Errors during Building Sidechain Model（MCPB program） (Sun Jan 18 2015 - 03:04:46 PST)
- [AMBER] Errors during Building Sidechain Model（MCPB program） (Wed Jan 14 2015 - 20:18:51 PST)
Yeng-Tseng Wang
- [AMBER] ABOUT NPT and PMEMD.CUDA (Wed Jan 07 2015 - 22:49:34 PST)
Yi Zhang
- [AMBER] About statistical report of 'RMS deviation from ideal bonds/angles' (Wed Jan 21 2015 - 00:13:09 PST)
zahra khatti
- Re: [AMBER] pbsa question (Mon Jan 12 2015 - 08:25:33 PST)
- [AMBER] diffusion coeficient (Mon Jan 12 2015 - 01:32:45 PST)
- [AMBER] pbsa question (Mon Jan 12 2015 - 01:23:41 PST)
徐晓庶
- [AMBER] how to choose the final binding mode (Mon Jan 26 2015 - 03:23:41 PST)
杨川
- [AMBER] Error in Simulation of MN2+ containing complex (Mon Jan 12 2015 - 00:19:32 PST)
柳成文
- [AMBER] Using DFTB parameters (Halorg) in Amber12 (Mon Jan 12 2015 - 18:15:57 PST)
汪盛
- Re: [AMBER] aMD plot (Daniel Roe) (Wed Jan 07 2015 - 16:14:47 PST)
- Re: [AMBER] aMD plot (Tue Jan 06 2015 - 16:48:48 PST)
- Re: [AMBER] aMD plot (Sat Jan 03 2015 - 15:22:55 PST)
- [AMBER] aMD plot (Thu Jan 01 2015 - 14:46:49 PST)
浅井賢
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 07:54:14 PST)
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 07:19:47 PST)
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 06:56:54 PST)
- Re: [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 06:45:10 PST)
- [AMBER] Clustering molecule between copies (not between frames) (Fri Jan 30 2015 - 04:06:20 PST)

Amber Archive Jan 2015 by author