Amber Archive Feb 2022: by author

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- Re: [AMBER] Problems of sander.quick.cuda (Thu Feb 24 2022 - 23:17:57 PST)
ABDUL BASIT
- Re: [AMBER] Query regarding 3DRISM calculation (Thu Feb 10 2022 - 10:00:56 PST)
- Re: [AMBER] Query regarding 3DRISM calculation (Wed Feb 09 2022 - 20:55:13 PST)
ABEL Stephane
- [AMBER] Protocol to optimize bonded parameters for GAFF2 (Thu Feb 17 2022 - 09:40:59 PST)
Adrian Roitberg
- Re: [AMBER] Running amber executable on multiple GPUs (Tue Feb 15 2022 - 07:21:49 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 09:10:11 PST)
Alan
- Re: [AMBER] problem in the protein-ligand system (Thu Feb 10 2022 - 11:16:52 PST)
- Re: [AMBER] problem in the protein-ligand system (Thu Feb 10 2022 - 10:18:30 PST)
Albert
- [AMBER] when amber22 is going to be released? (Sun Feb 06 2022 - 17:05:49 PST)
Alexej Jerschow
- [AMBER] MCPB error for organometallic complex (Fri Feb 04 2022 - 06:29:22 PST)
- [AMBER] MCPB error for organometallic complex (Thu Feb 03 2022 - 06:14:12 PST)
Alexis Azucena
- [AMBER] Clarification in 3DRISM (Sat Feb 26 2022 - 18:52:32 PST)
Artur Hermano
- [AMBER] Fast 3-point water residue error (Wed Feb 16 2022 - 12:32:53 PST)
Ayesha Fatima
- [AMBER] iron-sulphur clusters (Thu Feb 03 2022 - 05:01:31 PST)
b.ercig.nki.nl
- [AMBER] DNA breaking down during the simulation (Tue Feb 15 2022 - 15:26:29 PST)
Barış KURT
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 10:16:07 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 01:22:46 PST)
Brian Radak
- [AMBER] Unexpected TER chars with pdb4amber and phosphorylated amino acids (Thu Feb 10 2022 - 11:57:10 PST)
Carlos Simmerling
- Re: [AMBER] Error: an illegal memory access was encountered launching kernel kClearForces (Mon Feb 28 2022 - 07:33:08 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Fri Feb 25 2022 - 09:20:53 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Fri Feb 25 2022 - 08:02:58 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Thu Feb 24 2022 - 14:06:44 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Thu Feb 24 2022 - 13:48:39 PST)
- Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File (Thu Feb 24 2022 - 13:47:13 PST)
- Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File (Thu Feb 24 2022 - 07:00:02 PST)
- Re: [AMBER] Single-Molecule Mixing of Force Fields (Mon Feb 21 2022 - 10:03:51 PST)
- Re: [AMBER] Amber simulation of cyclic peptide (Thu Feb 17 2022 - 03:00:19 PST)
- Re: [AMBER] DNA breaking down during the simulation (Tue Feb 15 2022 - 16:31:10 PST)
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 15:01:28 PST)
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 09:22:38 PST)
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 08:25:34 PST)
- Re: [AMBER] Potential PDB and .lib file atom order mismatch (Mon Feb 14 2022 - 08:47:49 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 08:28:55 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 07:40:21 PST)
- Re: [AMBER] trouble finding vdW parameters for methanol (Tue Feb 08 2022 - 08:50:28 PST)
- Re: [AMBER] trouble finding vdW parameters for methanol (Tue Feb 08 2022 - 08:03:41 PST)
- Re: [AMBER] Simulation of proteins with D-amino acids (Mon Feb 07 2022 - 18:04:49 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 07 2022 - 13:54:34 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 10:53:01 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 09:21:47 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 09:11:14 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 07:00:02 PST)
- Re: [AMBER] Void bubbles forming in minimization with single nucleoside/solvent? (Wed Feb 02 2022 - 11:50:26 PST)
Cenk Andac
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 08:59:01 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 08:51:52 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 08:23:08 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 07:09:26 PST)
- Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 14 2022 - 01:00:23 PST)
- [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values (Mon Feb 07 2022 - 13:27:40 PST)
Charlotta Lebedenko
- [AMBER] CUDART lib not found during install (Mon Feb 28 2022 - 10:04:46 PST)
- [AMBER] Problem with make test.parallel during installation of parallel version of Amber (Wed Feb 09 2022 - 16:55:54 PST)
Clorice Reinhardt
- Re: [AMBER] xleap problem (Wed Feb 09 2022 - 11:27:36 PST)
Daniel Fowles
- [AMBER] How to run 3drism.snglpnt calculations in amber20 without rst or traj files (Tue Feb 15 2022 - 04:41:43 PST)
Daniel Roe
- Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories (Wed Feb 16 2022 - 12:46:41 PST)
- Re: [AMBER] Move a specific residue parallel using cpptraj (Wed Feb 16 2022 - 12:00:06 PST)
- Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories (Mon Feb 14 2022 - 16:23:22 PST)
- Re: [AMBER] Cpptrj : How to give two hbond calculation at the same time. (Mon Feb 14 2022 - 10:39:05 PST)
- Re: [AMBER] Ambrtool16 make install error (Sat Feb 12 2022 - 12:17:58 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Mon Feb 07 2022 - 06:14:02 PST)
- Re: [AMBER] Mass-weighted covariance matrix (Wed Feb 02 2022 - 07:56:59 PST)
David A Case
- Re: [AMBER] Fwd: Ambrtool16 make install error (Fri Feb 25 2022 - 04:48:04 PST)
- Re: [AMBER] Cannot heat the lipid system (Thu Feb 17 2022 - 10:15:35 PST)
- Re: [AMBER] Ambrtool16 make install error (Wed Feb 16 2022 - 13:08:53 PST)
- Re: [AMBER] Ambrtool16 make install error (Wed Feb 16 2022 - 06:41:50 PST)
- Re: [AMBER] Ambrtool16 make install error (Sun Feb 13 2022 - 06:08:28 PST)
- Re: [AMBER] Query regarding 3DRISM calculation (Thu Feb 10 2022 - 09:58:02 PST)
- Re: [AMBER] Problem with make test.parallel during installation of parallel version of Amber (Thu Feb 10 2022 - 09:55:14 PST)
- Re: [AMBER] Issues with make test.parallel during installation of parallel version of Amber (Wed Feb 09 2022 - 17:00:47 PST)
- Re: [AMBER] Creating .lib files from prmtop/inpcrd files (Wed Feb 09 2022 - 16:52:01 PST)
- Re: [AMBER] xleap problem (Wed Feb 09 2022 - 13:16:55 PST)
- Re: [AMBER] mpi4py Problem (Wed Feb 09 2022 - 05:56:18 PST)
- Re: [AMBER] Symmetric or mirrored boundary condition? (Wed Feb 09 2022 - 05:52:59 PST)
- Re: [AMBER] mpi4py Problem (Tue Feb 08 2022 - 05:58:46 PST)
- Re: [AMBER] test cuda parallel error message (Mon Feb 07 2022 - 18:48:21 PST)
- Re: [AMBER] trouble finding vdW parameters for methanol (Mon Feb 07 2022 - 18:45:05 PST)
- Re: [AMBER] mpi4py Problem (Mon Feb 07 2022 - 10:28:02 PST)
- Re: [AMBER] when amber22 is going to be released? (Mon Feb 07 2022 - 03:46:48 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Sun Feb 06 2022 - 09:01:36 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Sat Feb 05 2022 - 17:13:27 PST)
- Re: [AMBER] amber gaff parameters resource?? (Sat Feb 05 2022 - 05:12:03 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Sat Feb 05 2022 - 05:09:36 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Fri Feb 04 2022 - 05:51:43 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Fri Feb 04 2022 - 05:48:31 PST)
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Fri Feb 04 2022 - 05:46:34 PST)
- Re: [AMBER] Query regarding 3DRISM calculation (Thu Feb 03 2022 - 10:00:53 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Thu Feb 03 2022 - 09:54:14 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Thu Feb 03 2022 - 03:50:27 PST)
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Thu Feb 03 2022 - 03:41:20 PST)
- [AMBER] problem finding packmol.f90 (Wed Feb 02 2022 - 07:07:00 PST)
- Re: [AMBER] Amber20 Installation run_cmake problem (Wed Feb 02 2022 - 05:57:03 PST)
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Wed Feb 02 2022 - 05:43:26 PST)
- Re: [AMBER] Amber20 Installation run_cmake problem (Tue Feb 01 2022 - 13:45:26 PST)
- Re: [AMBER] boron nitride (Tue Feb 01 2022 - 05:20:25 PST)
David Poole
- [AMBER] bulk properties for SPAM in mixed solvents (Mon Feb 21 2022 - 15:37:01 PST)
Debarati DasGupta
- Re: [AMBER] trouble finding vdW parameters for methanol (Tue Feb 08 2022 - 08:48:02 PST)
- Re: [AMBER] trouble finding vdW parameters for methanol (Tue Feb 08 2022 - 07:56:12 PST)
- [AMBER] trouble finding vdW parameters for methanol (Mon Feb 07 2022 - 09:50:34 PST)
- [AMBER] amber gaff parameters resource?? (Fri Feb 04 2022 - 08:34:45 PST)
Dr. Anselm Horn
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Sun Feb 27 2022 - 12:52:34 PST)
- Re: [AMBER] Single-Molecule Mixing of Force Fields (Tue Feb 22 2022 - 04:21:15 PST)
- Re: [AMBER] Single-Molecule Mixing of Force Fields (Mon Feb 21 2022 - 08:31:26 PST)
- Re: [AMBER] Amber simulation of cyclic peptide (Thu Feb 17 2022 - 03:07:03 PST)
- Re: [AMBER] xleap problem (Thu Feb 10 2022 - 02:36:11 PST)
- Re: [AMBER] solvation failed with Amber 20 (Thu Feb 10 2022 - 00:08:41 PST)
- Re: [AMBER] Reg: Modified LYS residues - Can I use Gaff if so how to link with hybrid AMBERff14SB and GAFF (Wed Feb 09 2022 - 12:13:33 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Wed Feb 09 2022 - 07:48:20 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 09:38:07 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 09:18:27 PST)
- Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 09:01:03 PST)
- [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)? (Fri Feb 04 2022 - 06:08:41 PST)
Elvis Martis
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 09:32:00 PST)
Erdem Yeler
- Re: [AMBER] boron nitride (Sat Feb 19 2022 - 15:02:42 PST)
Eugene huh
- [AMBER] Move a specific residue parallel using cpptraj (Wed Feb 16 2022 - 00:17:23 PST)
Fabian Glaser
- [AMBER] MMPBSA.py.MPI error (Thu Feb 03 2022 - 00:34:50 PST)
GIULIA BIFFI
- [AMBER] Restart using Nosé-Hoover (Thu Feb 17 2022 - 02:09:46 PST)
gmx
- Re: [AMBER] Mass-weighted covariance matrix (Wed Feb 02 2022 - 11:42:33 PST)
- [AMBER] Mass-weighted covariance matrix (Wed Feb 02 2022 - 06:54:48 PST)
Ibrahim Said
- Re: [AMBER] xleap problem (Thu Feb 10 2022 - 00:42:50 PST)
- [AMBER] xleap problem (Wed Feb 09 2022 - 11:14:29 PST)
Ilyas Yildirim
- Re: [AMBER] mpi4py Problem (Tue Feb 08 2022 - 14:22:50 PST)
- Re: [AMBER] mpi4py Problem (Tue Feb 08 2022 - 08:16:28 PST)
- Re: [AMBER] mpi4py Problem (Mon Feb 07 2022 - 20:31:20 PST)
- [AMBER] mpi4py Problem (Sun Feb 06 2022 - 21:16:44 PST)
IPSITA Banerjee
- [AMBER] Issues with make test.parallel during installation of parallel version of Amber (Wed Feb 09 2022 - 13:49:29 PST)
Jason Swails
- Re: [AMBER] Problems of sander.quick.cuda (Fri Feb 25 2022 - 06:30:50 PST)
- Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Tue Feb 22 2022 - 09:23:36 PST)
- Re: [AMBER] Fast 3-point water residue error (Fri Feb 18 2022 - 07:02:12 PST)
- Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Fri Feb 18 2022 - 06:45:24 PST)
- Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Thu Feb 17 2022 - 07:18:37 PST)
- Re: [AMBER] Unused parameters in tip4pew? (Wed Feb 16 2022 - 09:09:30 PST)
- Re: [AMBER] MMPBSA.py.MPI error (Fri Feb 11 2022 - 11:06:38 PST)
- Re: [AMBER] mpi4py Problem (Tue Feb 08 2022 - 12:43:42 PST)
- Re: [AMBER] mpi4py Problem (Tue Feb 08 2022 - 12:32:02 PST)
Jiri Sponer
- Re: [AMBER] DNA breaking down during the simulation (Wed Feb 16 2022 - 00:52:27 PST)
- Re: [AMBER] DNA breaking down during the simulation (Wed Feb 16 2022 - 00:09:45 PST)
Kenneth Huang
- Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories (Mon Feb 14 2022 - 11:08:45 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Thu Feb 03 2022 - 11:19:27 PST)
- [AMBER] Void bubbles forming in minimization with single nucleoside/solvent? (Wed Feb 02 2022 - 10:05:52 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Tue Feb 01 2022 - 09:54:45 PST)
King Wu
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 17:39:22 PST)
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 13:59:53 PST)
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 09:41:09 PST)
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 08:37:46 PST)
- [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 08:20:33 PST)
- [AMBER] MD simulations for POPC membrane (Mon Feb 14 2022 - 08:22:38 PST)
Lara rajam
- Re: [AMBER] Cpptrj : How to give two hbond calculation at the same time. (Mon Feb 14 2022 - 11:55:00 PST)
- [AMBER] Cpptrj : How to give two hbond calculation at the same time. (Mon Feb 14 2022 - 09:17:36 PST)
- [AMBER] Reg: Modified LYS residues - Can I use Gaff if so how to link with hybrid AMBERff14SB and GAFF (Tue Feb 08 2022 - 12:01:03 PST)
Laura Milena Pedraza-González
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Mon Feb 28 2022 - 03:26:13 PST)
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Fri Feb 25 2022 - 12:48:55 PST)
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Fri Feb 25 2022 - 03:30:46 PST)
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Fri Feb 25 2022 - 01:55:52 PST)
- [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Thu Feb 24 2022 - 06:33:26 PST)
Manuel Fernandez Merino
- Re: [AMBER] Amber20 Installation run_cmake problem (Thu Feb 03 2022 - 06:05:12 PST)
- Re: [AMBER] Amber20 Installation run_cmake problem (Wed Feb 02 2022 - 00:57:33 PST)
- [AMBER] Amber20 Installation run_cmake problem (Tue Feb 01 2022 - 09:29:00 PST)
Maria Nagan
- Re: [AMBER] coordinate and topology not generated (Sat Feb 26 2022 - 05:22:55 PST)
Matthew Guberman-Pfeffer
- Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories (Mon Feb 14 2022 - 16:30:48 PST)
Michael Coleman
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Fri Feb 04 2022 - 20:54:12 PST)
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Fri Feb 04 2022 - 19:18:21 PST)
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Thu Feb 03 2022 - 23:58:20 PST)
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Wed Feb 02 2022 - 15:16:38 PST)
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Tue Feb 01 2022 - 17:04:04 PST)
Nathan Black
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Mon Feb 28 2022 - 08:29:39 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Mon Feb 28 2022 - 08:02:50 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Fri Feb 25 2022 - 12:50:49 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Fri Feb 25 2022 - 09:04:46 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Thu Feb 24 2022 - 16:32:22 PST)
- Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File (Thu Feb 24 2022 - 14:36:37 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Thu Feb 24 2022 - 14:33:36 PST)
- Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Thu Feb 24 2022 - 14:04:45 PST)
- [AMBER] Segmentation Fault (Core Dumped) in xLEaP (Thu Feb 24 2022 - 13:40:53 PST)
- Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File (Thu Feb 24 2022 - 07:47:16 PST)
- [AMBER] LEaP Not Reading a Parameter in .frcmod File (Thu Feb 24 2022 - 06:50:33 PST)
- Re: [AMBER] Single-Molecule Mixing of Force Fields (Tue Feb 22 2022 - 09:16:48 PST)
- Re: [AMBER] Single-Molecule Mixing of Force Fields (Mon Feb 21 2022 - 09:54:32 PST)
- [AMBER] Single-Molecule Mixing of Force Fields (Sat Feb 19 2022 - 11:04:33 PST)
Nathan Guerin
- Re: [AMBER] Simulation of proteins with D-amino acids (Tue Feb 08 2022 - 09:58:11 PST)
nguerin
- [AMBER] Simulation of proteins with D-amino acids (Mon Feb 07 2022 - 17:17:05 PST)
Osman, Roman
- [AMBER] Running Umbrella Sampling simulations (Fri Feb 18 2022 - 12:14:16 PST)
Piotr Cieplak
- Re: [AMBER] Simulation of proteins with D-amino acids (Thu Feb 10 2022 - 22:49:01 PST)
Prithviraj Nandigrami
- [AMBER] Running amber executable on multiple GPUs (Tue Feb 15 2022 - 07:14:31 PST)
PRIYANKA PUROHIT
- [AMBER] To know about the Forcefield of Pyrrolysine amino acid. (Thu Feb 24 2022 - 00:38:16 PST)
Qinghua Liao
- Re: [AMBER] solvation failed with Amber 20 (Thu Feb 10 2022 - 01:53:04 PST)
- [AMBER] solvation failed with Amber 20 (Wed Feb 09 2022 - 15:23:58 PST)
Rakesh Srivastava
- Re: [AMBER] Query regarding 3DRISM calculation (Sat Feb 05 2022 - 09:06:50 PST)
- [AMBER] Query regarding 3DRISM calculation (Thu Feb 03 2022 - 06:31:54 PST)
Ravi Abrol
- Re: [AMBER] MMPBSA.py for membrane proteins with per-residue decomposition (Sun Feb 20 2022 - 15:15:11 PST)
- [AMBER] MMPBSA.py for membrane proteins with per-residue decomposition (Fri Feb 18 2022 - 20:15:47 PST)
Ray Luo
- Re: [AMBER] MMPBSA.py for membrane proteins with per-residue decomposition (Sun Feb 20 2022 - 08:29:42 PST)
Renato Araujo
- Re: [AMBER] problem in the protein-ligand system (Thu Feb 10 2022 - 10:35:58 PST)
- [AMBER] problem in the protein-ligand system (Thu Feb 10 2022 - 05:52:19 PST)
Rodrigo Galindo-Murillo
- Re: [AMBER] Cpptrj : How to give two hbond calculation at the same time. (Mon Feb 14 2022 - 12:09:09 PST)
Rosemary Millmore
- [AMBER] Unused parameters in tip4pew? (Wed Feb 16 2022 - 08:40:05 PST)
Ross Walker
- Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI) (Fri Feb 04 2022 - 05:49:05 PST)
Sadaf Rani
- [AMBER] coordinate and topology not generated (Fri Feb 25 2022 - 17:46:18 PST)
Sam Walsworth (Researcher)
- Re: [AMBER] Creating .lib files from prmtop/inpcrd files (Wed Feb 09 2022 - 17:05:44 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Thu Feb 03 2022 - 12:48:33 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Thu Feb 03 2022 - 11:25:05 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Thu Feb 03 2022 - 10:49:01 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Thu Feb 03 2022 - 08:25:40 PST)
- Re: [AMBER] Modifying prmtop/inpcrd files (Wed Feb 02 2022 - 17:45:44 PST)
saranya.cbmm.lodz.pl
- Re: [AMBER] Amber simulation of cyclic peptide (Thu Feb 17 2022 - 03:57:57 PST)
- Re: [AMBER] Amber simulation of cyclic peptide (Thu Feb 17 2022 - 02:19:32 PST)
Scott Brozell
- Re: [AMBER] Meaning of "Multiple 'e' in NUMBER-like thing" (Mon Feb 21 2022 - 14:18:12 PST)
spss4.iacs.res.in
- Re: [AMBER] Fwd: Ambrtool16 make install error (Sat Feb 26 2022 - 11:53:31 PST)
- [AMBER] Fwd: Ambrtool16 make install error (Fri Feb 25 2022 - 00:20:49 PST)
- Re: [AMBER] Ambrtool16 make install error (Wed Feb 23 2022 - 04:00:17 PST)
- Re: [AMBER] Ambrtool16 make install error (Wed Feb 16 2022 - 07:33:13 PST)
- Re: [AMBER] Ambrtool16 make install error (Tue Feb 15 2022 - 23:39:40 PST)
- Re: [AMBER] Ambrtool16 make install error (Sat Feb 12 2022 - 21:06:21 PST)
- [AMBER] Ambrtool16 make install error (Sat Feb 12 2022 - 10:15:44 PST)
Sruthi Sudhakar
- [AMBER] Finding percentage occupancy of pi-pi interactions (Mon Feb 28 2022 - 03:39:06 PST)
Stephan Schott
- Re: [AMBER] Fortran runtime error: End of file (Sat Feb 26 2022 - 07:26:30 PST)
Suguna Sakkiah
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Mon Feb 07 2022 - 15:12:30 PST)
- [AMBER] test cuda parallel error message (Mon Feb 07 2022 - 15:08:10 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Mon Feb 07 2022 - 09:09:24 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Sat Feb 05 2022 - 18:00:21 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Sat Feb 05 2022 - 06:21:22 PST)
- Re: [AMBER] Could not import Amber Python modules! Centos 7 (Fri Feb 04 2022 - 07:05:17 PST)
- [AMBER] Could not import Amber Python modules! Centos 7 (Thu Feb 03 2022 - 17:40:08 PST)
Sushil Mishra
- Re: [AMBER] Workstation Recommendations (Mon Feb 21 2022 - 06:48:04 PST)
Thomas Cheatham
- Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Fri Feb 18 2022 - 20:47:49 PST)
- Re: [AMBER] DNA breaking down during the simulation (Tue Feb 15 2022 - 17:13:01 PST)
tluchko
- Re: [AMBER] Query regarding 3DRISM calculation (Fri Feb 18 2022 - 08:15:44 PST)
- Re: [AMBER] How to run 3drism.snglpnt calculations in amber20 without rst or traj files (Tue Feb 15 2022 - 12:02:11 PST)
- Re: [AMBER] Query regarding 3DRISM calculation (Thu Feb 10 2022 - 15:54:00 PST)
Tony Myung Keun Cho
- [AMBER] Removing AmberTools binary files installed on .pyenv/shims (Tue Feb 22 2022 - 05:17:43 PST)
Tucker Burgin
- [AMBER] Symmetric or mirrored boundary condition? (Tue Feb 08 2022 - 09:09:49 PST)
Tue
- Re: [AMBER] MMPBSA internal energy when using idecomp 4 (Thu Feb 10 2022 - 09:37:47 PST)
- [AMBER] MMPBSA internal energy when using idecomp 4 (Thu Feb 10 2022 - 00:44:24 PST)
Tue Boesen
- Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Sat Feb 19 2022 - 09:58:32 PST)
- Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Fri Feb 18 2022 - 14:38:10 PST)
- Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Thu Feb 17 2022 - 09:24:17 PST)
- [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4 (Sun Feb 13 2022 - 18:47:09 PST)
Vic De Roo
- Re: [AMBER] MD simulations for POPC membrane (Tue Feb 15 2022 - 16:16:54 PST)
- [AMBER] Cannot heat the lipid system (Mon Feb 14 2022 - 01:08:53 PST)
Victor Nazarychev
- [AMBER] boron nitride (Tue Feb 01 2022 - 02:05:29 PST)
Vinicius Wilian Cruzeiro
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Mon Feb 28 2022 - 09:40:05 PST)
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Fri Feb 25 2022 - 13:03:18 PST)
- Re: [AMBER] Problems of sander.quick.cuda (Fri Feb 25 2022 - 10:53:31 PST)
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Fri Feb 25 2022 - 10:46:47 PST)
- Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18 (Thu Feb 24 2022 - 15:17:31 PST)
- Re: [AMBER] Problems of sander.quick.cuda (Sun Feb 20 2022 - 19:06:19 PST)
Vlad Cojocaru
- Re: [AMBER] DNA breaking down during the simulation (Wed Feb 16 2022 - 00:40:06 PST)
xmgign.126.com
- [AMBER] Problems of sander.quick.cuda (Sun Feb 20 2022 - 17:12:13 PST)
Állan Ferrari
- [AMBER] Error: an illegal memory access was encountered launching kernel kClearForces (Sun Feb 27 2022 - 17:18:11 PST)
王世玉
- Re: [AMBER] Ambrtool16 make install error (Wed Feb 16 2022 - 00:09:13 PST)

Amber Archive Feb 2022 by author