Amber Archive Feb 2022 by thread
248 messages
:
Starting
Tue Feb 01 2022 - 02:30:02 PST,
Ending
Mon Feb 28 2022 - 10:30:03 PST
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[AMBER] boron nitride
Victor Nazarychev
(Tue Feb 01 2022 - 02:05:29 PST)
Re: [AMBER] boron nitride
David A Case
(Tue Feb 01 2022 - 05:20:25 PST)
Re: [AMBER] boron nitride
Erdem Yeler
(Sat Feb 19 2022 - 15:02:42 PST)
[AMBER] Amber20 Installation run_cmake problem
Manuel Fernandez Merino
(Tue Feb 01 2022 - 09:29:00 PST)
Re: [AMBER] Amber20 Installation run_cmake problem
David A Case
(Tue Feb 01 2022 - 13:45:26 PST)
Re: [AMBER] Amber20 Installation run_cmake problem
Manuel Fernandez Merino
(Wed Feb 02 2022 - 00:57:33 PST)
Re: [AMBER] Amber20 Installation run_cmake problem
David A Case
(Wed Feb 02 2022 - 05:57:03 PST)
Re: [AMBER] Amber20 Installation run_cmake problem
Manuel Fernandez Merino
(Thu Feb 03 2022 - 06:05:12 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
Kenneth Huang
(Tue Feb 01 2022 - 09:54:45 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
Sam Walsworth (Researcher)
(Wed Feb 02 2022 - 17:45:44 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
David A Case
(Thu Feb 03 2022 - 03:50:27 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
Sam Walsworth (Researcher)
(Thu Feb 03 2022 - 08:25:40 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
David A Case
(Thu Feb 03 2022 - 09:54:14 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
Sam Walsworth (Researcher)
(Thu Feb 03 2022 - 10:49:01 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
Kenneth Huang
(Thu Feb 03 2022 - 11:19:27 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
Sam Walsworth (Researcher)
(Thu Feb 03 2022 - 11:25:05 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
Sam Walsworth (Researcher)
(Thu Feb 03 2022 - 12:48:33 PST)
Re: [AMBER] Modifying prmtop/inpcrd files
David A Case
(Fri Feb 04 2022 - 05:48:31 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
Michael Coleman
(Tue Feb 01 2022 - 17:04:04 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
David A Case
(Wed Feb 02 2022 - 05:43:26 PST)
[AMBER] problem finding packmol.f90
David A Case
(Wed Feb 02 2022 - 07:07:00 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
Michael Coleman
(Wed Feb 02 2022 - 15:16:38 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
David A Case
(Thu Feb 03 2022 - 03:41:20 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
Michael Coleman
(Thu Feb 03 2022 - 23:58:20 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
David A Case
(Fri Feb 04 2022 - 05:46:34 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
Michael Coleman
(Fri Feb 04 2022 - 19:18:21 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
Ross Walker
(Fri Feb 04 2022 - 05:49:05 PST)
Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
Michael Coleman
(Fri Feb 04 2022 - 20:54:12 PST)
[AMBER] Mass-weighted covariance matrix
gmx
(Wed Feb 02 2022 - 06:54:48 PST)
Re: [AMBER] Mass-weighted covariance matrix
Daniel Roe
(Wed Feb 02 2022 - 07:56:59 PST)
Re: [AMBER] Mass-weighted covariance matrix
gmx
(Wed Feb 02 2022 - 11:42:33 PST)
[AMBER] Void bubbles forming in minimization with single nucleoside/solvent?
Kenneth Huang
(Wed Feb 02 2022 - 10:05:52 PST)
Re: [AMBER] Void bubbles forming in minimization with single nucleoside/solvent?
Carlos Simmerling
(Wed Feb 02 2022 - 11:50:26 PST)
[AMBER] MMPBSA.py.MPI error
Fabian Glaser
(Thu Feb 03 2022 - 00:34:50 PST)
[AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Dr. Anselm Horn
(Fri Feb 04 2022 - 06:08:41 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Carlos Simmerling
(Fri Feb 04 2022 - 07:00:02 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Dr. Anselm Horn
(Fri Feb 04 2022 - 09:01:03 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Adrian Roitberg
(Fri Feb 04 2022 - 09:10:11 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Dr. Anselm Horn
(Fri Feb 04 2022 - 09:18:27 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Carlos Simmerling
(Fri Feb 04 2022 - 09:11:14 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Carlos Simmerling
(Fri Feb 04 2022 - 09:21:47 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Dr. Anselm Horn
(Fri Feb 04 2022 - 09:38:07 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Carlos Simmerling
(Fri Feb 04 2022 - 10:53:01 PST)
Re: [AMBER] Same initial velocities with ig=NNN and NTT=1 (on GPU)?
Dr. Anselm Horn
(Wed Feb 09 2022 - 07:48:20 PST)
Re: [AMBER] MMPBSA.py.MPI error
Jason Swails
(Fri Feb 11 2022 - 11:06:38 PST)
[AMBER] iron-sulphur clusters
Ayesha Fatima
(Thu Feb 03 2022 - 05:01:31 PST)
[AMBER] MCPB error for organometallic complex
Alexej Jerschow
(Thu Feb 03 2022 - 06:14:12 PST)
[AMBER] Query regarding 3DRISM calculation
Rakesh Srivastava
(Thu Feb 03 2022 - 06:31:54 PST)
Re: [AMBER] Query regarding 3DRISM calculation
David A Case
(Thu Feb 03 2022 - 10:00:53 PST)
Re: [AMBER] Query regarding 3DRISM calculation
Rakesh Srivastava
(Sat Feb 05 2022 - 09:06:50 PST)
Re: [AMBER] Query regarding 3DRISM calculation
ABDUL BASIT
(Wed Feb 09 2022 - 20:55:13 PST)
Re: [AMBER] Query regarding 3DRISM calculation
David A Case
(Thu Feb 10 2022 - 09:58:02 PST)
Re: [AMBER] Query regarding 3DRISM calculation
ABDUL BASIT
(Thu Feb 10 2022 - 10:00:56 PST)
Re: [AMBER] Query regarding 3DRISM calculation
tluchko
(Thu Feb 10 2022 - 15:54:00 PST)
Re: [AMBER] Query regarding 3DRISM calculation
tluchko
(Fri Feb 18 2022 - 08:15:44 PST)
[AMBER] Could not import Amber Python modules! Centos 7
Suguna Sakkiah
(Thu Feb 03 2022 - 17:40:08 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
David A Case
(Fri Feb 04 2022 - 05:51:43 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
Suguna Sakkiah
(Fri Feb 04 2022 - 07:05:17 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
David A Case
(Sat Feb 05 2022 - 05:09:36 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
Suguna Sakkiah
(Sat Feb 05 2022 - 06:21:22 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
David A Case
(Sat Feb 05 2022 - 17:13:27 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
Suguna Sakkiah
(Sat Feb 05 2022 - 18:00:21 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
David A Case
(Sun Feb 06 2022 - 09:01:36 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
Suguna Sakkiah
(Mon Feb 07 2022 - 09:09:24 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
Daniel Roe
(Mon Feb 07 2022 - 06:14:02 PST)
Re: [AMBER] Could not import Amber Python modules! Centos 7
Suguna Sakkiah
(Mon Feb 07 2022 - 15:12:30 PST)
[AMBER] MCPB error for organometallic complex
Alexej Jerschow
(Fri Feb 04 2022 - 06:29:22 PST)
[AMBER] amber gaff parameters resource??
Debarati DasGupta
(Fri Feb 04 2022 - 08:34:45 PST)
Re: [AMBER] amber gaff parameters resource??
David A Case
(Sat Feb 05 2022 - 05:12:03 PST)
[AMBER] when amber22 is going to be released?
Albert
(Sun Feb 06 2022 - 17:05:49 PST)
Re: [AMBER] when amber22 is going to be released?
David A Case
(Mon Feb 07 2022 - 03:46:48 PST)
[AMBER] mpi4py Problem
Ilyas Yildirim
(Sun Feb 06 2022 - 21:16:44 PST)
Re: [AMBER] mpi4py Problem
David A Case
(Mon Feb 07 2022 - 10:28:02 PST)
Re: [AMBER] mpi4py Problem
Ilyas Yildirim
(Mon Feb 07 2022 - 20:31:20 PST)
Re: [AMBER] mpi4py Problem
David A Case
(Tue Feb 08 2022 - 05:58:46 PST)
Re: [AMBER] mpi4py Problem
Ilyas Yildirim
(Tue Feb 08 2022 - 08:16:28 PST)
Re: [AMBER] mpi4py Problem
Jason Swails
(Tue Feb 08 2022 - 12:32:02 PST)
Re: [AMBER] mpi4py Problem
David A Case
(Wed Feb 09 2022 - 05:56:18 PST)
Re: [AMBER] mpi4py Problem
Jason Swails
(Tue Feb 08 2022 - 12:43:42 PST)
Re: [AMBER] mpi4py Problem
Ilyas Yildirim
(Tue Feb 08 2022 - 14:22:50 PST)
[AMBER] trouble finding vdW parameters for methanol
Debarati DasGupta
(Mon Feb 07 2022 - 09:50:34 PST)
Re: [AMBER] trouble finding vdW parameters for methanol
David A Case
(Mon Feb 07 2022 - 18:45:05 PST)
Re: [AMBER] trouble finding vdW parameters for methanol
Debarati DasGupta
(Tue Feb 08 2022 - 07:56:12 PST)
Re: [AMBER] trouble finding vdW parameters for methanol
Carlos Simmerling
(Tue Feb 08 2022 - 08:03:41 PST)
Re: [AMBER] trouble finding vdW parameters for methanol
Debarati DasGupta
(Tue Feb 08 2022 - 08:48:02 PST)
Re: [AMBER] trouble finding vdW parameters for methanol
Carlos Simmerling
(Tue Feb 08 2022 - 08:50:28 PST)
[AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Cenk Andac
(Mon Feb 07 2022 - 13:27:40 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Carlos Simmerling
(Mon Feb 07 2022 - 13:54:34 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Cenk Andac
(Mon Feb 14 2022 - 01:00:23 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Barış KURT
(Mon Feb 14 2022 - 01:22:46 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Cenk Andac
(Mon Feb 14 2022 - 07:09:26 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Carlos Simmerling
(Mon Feb 14 2022 - 07:40:21 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Cenk Andac
(Mon Feb 14 2022 - 08:23:08 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Carlos Simmerling
(Mon Feb 14 2022 - 08:28:55 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Cenk Andac
(Mon Feb 14 2022 - 08:51:52 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Cenk Andac
(Mon Feb 14 2022 - 08:59:01 PST)
Re: [AMBER] In development of dihedral angle parameters; negative PK and negative PHASE values
Barış KURT
(Mon Feb 14 2022 - 10:16:07 PST)
[AMBER] test cuda parallel error message
Suguna Sakkiah
(Mon Feb 07 2022 - 15:08:10 PST)
Re: [AMBER] test cuda parallel error message
David A Case
(Mon Feb 07 2022 - 18:48:21 PST)
[AMBER] Simulation of proteins with D-amino acids
nguerin
(Mon Feb 07 2022 - 17:17:05 PST)
Re: [AMBER] Simulation of proteins with D-amino acids
Carlos Simmerling
(Mon Feb 07 2022 - 18:04:49 PST)
Re: [AMBER] Simulation of proteins with D-amino acids
Nathan Guerin
(Tue Feb 08 2022 - 09:58:11 PST)
Re: [AMBER] Simulation of proteins with D-amino acids
Piotr Cieplak
(Thu Feb 10 2022 - 22:49:01 PST)
[AMBER] Symmetric or mirrored boundary condition?
Tucker Burgin
(Tue Feb 08 2022 - 09:09:49 PST)
Re: [AMBER] Symmetric or mirrored boundary condition?
David A Case
(Wed Feb 09 2022 - 05:52:59 PST)
[AMBER] Reg: Modified LYS residues - Can I use Gaff if so how to link with hybrid AMBERff14SB and GAFF
Lara rajam
(Tue Feb 08 2022 - 12:01:03 PST)
Re: [AMBER] Reg: Modified LYS residues - Can I use Gaff if so how to link with hybrid AMBERff14SB and GAFF
Dr. Anselm Horn
(Wed Feb 09 2022 - 12:13:33 PST)
[AMBER] xleap problem
Ibrahim Said
(Wed Feb 09 2022 - 11:14:29 PST)
Re: [AMBER] xleap problem
Clorice Reinhardt
(Wed Feb 09 2022 - 11:27:36 PST)
Re: [AMBER] xleap problem
David A Case
(Wed Feb 09 2022 - 13:16:55 PST)
Re: [AMBER] xleap problem
Ibrahim Said
(Thu Feb 10 2022 - 00:42:50 PST)
Re: [AMBER] xleap problem
Dr. Anselm Horn
(Thu Feb 10 2022 - 02:36:11 PST)
[AMBER] Issues with make test.parallel during installation of parallel version of Amber
IPSITA Banerjee
(Wed Feb 09 2022 - 13:49:29 PST)
Re: [AMBER] Issues with make test.parallel during installation of parallel version of Amber
David A Case
(Wed Feb 09 2022 - 17:00:47 PST)
[AMBER] solvation failed with Amber 20
Qinghua Liao
(Wed Feb 09 2022 - 15:23:58 PST)
Re: [AMBER] solvation failed with Amber 20
Dr. Anselm Horn
(Thu Feb 10 2022 - 00:08:41 PST)
Re: [AMBER] solvation failed with Amber 20
Qinghua Liao
(Thu Feb 10 2022 - 01:53:04 PST)
Re: [AMBER] Creating .lib files from prmtop/inpcrd files
David A Case
(Wed Feb 09 2022 - 16:52:01 PST)
Re: [AMBER] Creating .lib files from prmtop/inpcrd files
Sam Walsworth (Researcher)
(Wed Feb 09 2022 - 17:05:44 PST)
[AMBER] Problem with make test.parallel during installation of parallel version of Amber
Charlotta Lebedenko
(Wed Feb 09 2022 - 16:55:54 PST)
Re: [AMBER] Problem with make test.parallel during installation of parallel version of Amber
David A Case
(Thu Feb 10 2022 - 09:55:14 PST)
[AMBER] MMPBSA internal energy when using idecomp 4
Tue
(Thu Feb 10 2022 - 00:44:24 PST)
Re: [AMBER] MMPBSA internal energy when using idecomp 4
Tue
(Thu Feb 10 2022 - 09:37:47 PST)
[AMBER] problem in the protein-ligand system
Renato Araujo
(Thu Feb 10 2022 - 05:52:19 PST)
Re: [AMBER] problem in the protein-ligand system
Alan
(Thu Feb 10 2022 - 10:18:30 PST)
Re: [AMBER] problem in the protein-ligand system
Renato Araujo
(Thu Feb 10 2022 - 10:35:58 PST)
Re: [AMBER] problem in the protein-ligand system
Alan
(Thu Feb 10 2022 - 11:16:52 PST)
[AMBER] Unexpected TER chars with pdb4amber and phosphorylated amino acids
Brian Radak
(Thu Feb 10 2022 - 11:57:10 PST)
[AMBER] Ambrtool16 make install error
spss4.iacs.res.in
(Sat Feb 12 2022 - 10:15:44 PST)
Re: [AMBER] Ambrtool16 make install error
Daniel Roe
(Sat Feb 12 2022 - 12:17:58 PST)
Re: [AMBER] Ambrtool16 make install error
spss4.iacs.res.in
(Sat Feb 12 2022 - 21:06:21 PST)
Re: [AMBER] Ambrtool16 make install error
David A Case
(Sun Feb 13 2022 - 06:08:28 PST)
Re: [AMBER] Ambrtool16 make install error
spss4.iacs.res.in
(Tue Feb 15 2022 - 23:39:40 PST)
Re: [AMBER] Ambrtool16 make install error
王世玉
(Wed Feb 16 2022 - 00:09:13 PST)
Re: [AMBER] Ambrtool16 make install error
David A Case
(Wed Feb 16 2022 - 06:41:50 PST)
Re: [AMBER] Ambrtool16 make install error
spss4.iacs.res.in
(Wed Feb 16 2022 - 07:33:13 PST)
Re: [AMBER] Ambrtool16 make install error
David A Case
(Wed Feb 16 2022 - 13:08:53 PST)
Re: [AMBER] Ambrtool16 make install error
spss4.iacs.res.in
(Wed Feb 23 2022 - 04:00:17 PST)
[AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Tue Boesen
(Sun Feb 13 2022 - 18:47:09 PST)
Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Jason Swails
(Thu Feb 17 2022 - 07:18:37 PST)
Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Tue Boesen
(Thu Feb 17 2022 - 09:24:17 PST)
Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Jason Swails
(Fri Feb 18 2022 - 06:45:24 PST)
Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Tue Boesen
(Fri Feb 18 2022 - 14:38:10 PST)
Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Thomas Cheatham
(Fri Feb 18 2022 - 20:47:49 PST)
Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Tue Boesen
(Sat Feb 19 2022 - 09:58:32 PST)
Re: [AMBER] Bug in mmpbsa.py internal energy when idecomp is 3 or 4
Jason Swails
(Tue Feb 22 2022 - 09:23:36 PST)
[AMBER] Cannot heat the lipid system
Vic De Roo
(Mon Feb 14 2022 - 01:08:53 PST)
Re: [AMBER] Cannot heat the lipid system
David A Case
(Thu Feb 17 2022 - 10:15:35 PST)
[AMBER] MD simulations for POPC membrane
King Wu
(Mon Feb 14 2022 - 08:22:38 PST)
Re: [AMBER] Potential PDB and .lib file atom order mismatch
Carlos Simmerling
(Mon Feb 14 2022 - 08:47:49 PST)
[AMBER] Cpptrj : How to give two hbond calculation at the same time.
Lara rajam
(Mon Feb 14 2022 - 09:17:36 PST)
Re: [AMBER] Cpptrj : How to give two hbond calculation at the same time.
Daniel Roe
(Mon Feb 14 2022 - 10:39:05 PST)
Re: [AMBER] Cpptrj : How to give two hbond calculation at the same time.
Lara rajam
(Mon Feb 14 2022 - 11:55:00 PST)
Re: [AMBER] Cpptrj : How to give two hbond calculation at the same time.
Rodrigo Galindo-Murillo
(Mon Feb 14 2022 - 12:09:09 PST)
Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories
Kenneth Huang
(Mon Feb 14 2022 - 11:08:45 PST)
Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories
Daniel Roe
(Mon Feb 14 2022 - 16:23:22 PST)
Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories
Matthew Guberman-Pfeffer
(Mon Feb 14 2022 - 16:30:48 PST)
Re: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories
Daniel Roe
(Wed Feb 16 2022 - 12:46:41 PST)
[AMBER] How to run 3drism.snglpnt calculations in amber20 without rst or traj files
Daniel Fowles
(Tue Feb 15 2022 - 04:41:43 PST)
Re: [AMBER] How to run 3drism.snglpnt calculations in amber20 without rst or traj files
tluchko
(Tue Feb 15 2022 - 12:02:11 PST)
[AMBER] Running amber executable on multiple GPUs
Prithviraj Nandigrami
(Tue Feb 15 2022 - 07:14:31 PST)
Re: [AMBER] Running amber executable on multiple GPUs
Adrian Roitberg
(Tue Feb 15 2022 - 07:21:49 PST)
[AMBER] MD simulations for POPC membrane
King Wu
(Tue Feb 15 2022 - 08:20:33 PST)
Re: [AMBER] MD simulations for POPC membrane
Carlos Simmerling
(Tue Feb 15 2022 - 08:25:34 PST)
Re: [AMBER] MD simulations for POPC membrane
King Wu
(Tue Feb 15 2022 - 08:37:46 PST)
Re: [AMBER] MD simulations for POPC membrane
Carlos Simmerling
(Tue Feb 15 2022 - 09:22:38 PST)
Re: [AMBER] MD simulations for POPC membrane
Elvis Martis
(Tue Feb 15 2022 - 09:32:00 PST)
Re: [AMBER] MD simulations for POPC membrane
King Wu
(Tue Feb 15 2022 - 09:41:09 PST)
Re: [AMBER] MD simulations for POPC membrane
King Wu
(Tue Feb 15 2022 - 13:59:53 PST)
Re: [AMBER] MD simulations for POPC membrane
Carlos Simmerling
(Tue Feb 15 2022 - 15:01:28 PST)
Re: [AMBER] MD simulations for POPC membrane
Vic De Roo
(Tue Feb 15 2022 - 16:16:54 PST)
Re: [AMBER] MD simulations for POPC membrane
King Wu
(Tue Feb 15 2022 - 17:39:22 PST)
[AMBER] DNA breaking down during the simulation
b.ercig.nki.nl
(Tue Feb 15 2022 - 15:26:29 PST)
Re: [AMBER] DNA breaking down during the simulation
Carlos Simmerling
(Tue Feb 15 2022 - 16:31:10 PST)
Re: [AMBER] DNA breaking down during the simulation
Thomas Cheatham
(Tue Feb 15 2022 - 17:13:01 PST)
Re: [AMBER] DNA breaking down during the simulation
Jiri Sponer
(Wed Feb 16 2022 - 00:09:45 PST)
Re: [AMBER] DNA breaking down during the simulation
Vlad Cojocaru
(Wed Feb 16 2022 - 00:40:06 PST)
Re: [AMBER] DNA breaking down during the simulation
Jiri Sponer
(Wed Feb 16 2022 - 00:52:27 PST)
[AMBER] Move a specific residue parallel using cpptraj
Eugene huh
(Wed Feb 16 2022 - 00:17:23 PST)
Re: [AMBER] Move a specific residue parallel using cpptraj
Daniel Roe
(Wed Feb 16 2022 - 12:00:06 PST)
[AMBER] Unused parameters in tip4pew?
Rosemary Millmore
(Wed Feb 16 2022 - 08:40:05 PST)
Re: [AMBER] Unused parameters in tip4pew?
Jason Swails
(Wed Feb 16 2022 - 09:09:30 PST)
[AMBER] Fast 3-point water residue error
Artur Hermano
(Wed Feb 16 2022 - 12:32:53 PST)
Re: [AMBER] Fast 3-point water residue error
Jason Swails
(Fri Feb 18 2022 - 07:02:12 PST)
[AMBER] Restart using Nosé-Hoover
GIULIA BIFFI
(Thu Feb 17 2022 - 02:09:46 PST)
Re: [AMBER] Amber simulation of cyclic peptide
saranya.cbmm.lodz.pl
(Thu Feb 17 2022 - 02:19:32 PST)
Re: [AMBER] Amber simulation of cyclic peptide
Carlos Simmerling
(Thu Feb 17 2022 - 03:00:19 PST)
Re: [AMBER] Amber simulation of cyclic peptide
saranya.cbmm.lodz.pl
(Thu Feb 17 2022 - 03:57:57 PST)
Re: [AMBER] Amber simulation of cyclic peptide
Dr. Anselm Horn
(Thu Feb 17 2022 - 03:07:03 PST)
[AMBER] Protocol to optimize bonded parameters for GAFF2
ABEL Stephane
(Thu Feb 17 2022 - 09:40:59 PST)
[AMBER] Running Umbrella Sampling simulations
Osman, Roman
(Fri Feb 18 2022 - 12:14:16 PST)
[AMBER] MMPBSA.py for membrane proteins with per-residue decomposition
Ravi Abrol
(Fri Feb 18 2022 - 20:15:47 PST)
Re: [AMBER] MMPBSA.py for membrane proteins with per-residue decomposition
Ray Luo
(Sun Feb 20 2022 - 08:29:42 PST)
Re: [AMBER] MMPBSA.py for membrane proteins with per-residue decomposition
Ravi Abrol
(Sun Feb 20 2022 - 15:15:11 PST)
[AMBER] Single-Molecule Mixing of Force Fields
Nathan Black
(Sat Feb 19 2022 - 11:04:33 PST)
Re: [AMBER] Single-Molecule Mixing of Force Fields
Dr. Anselm Horn
(Mon Feb 21 2022 - 08:31:26 PST)
Re: [AMBER] Single-Molecule Mixing of Force Fields
Nathan Black
(Mon Feb 21 2022 - 09:54:32 PST)
Re: [AMBER] Single-Molecule Mixing of Force Fields
Carlos Simmerling
(Mon Feb 21 2022 - 10:03:51 PST)
Re: [AMBER] Single-Molecule Mixing of Force Fields
Dr. Anselm Horn
(Tue Feb 22 2022 - 04:21:15 PST)
Re: [AMBER] Single-Molecule Mixing of Force Fields
Nathan Black
(Tue Feb 22 2022 - 09:16:48 PST)
[AMBER] Problems of sander.quick.cuda
xmgign.126.com
(Sun Feb 20 2022 - 17:12:13 PST)
Re: [AMBER] Problems of sander.quick.cuda
Vinicius Wilian Cruzeiro
(Sun Feb 20 2022 - 19:06:19 PST)
Re: [AMBER] Problems of sander.quick.cuda
aa
(Thu Feb 24 2022 - 23:17:57 PST)
Re: [AMBER] Problems of sander.quick.cuda
Vinicius Wilian Cruzeiro
(Fri Feb 25 2022 - 10:53:31 PST)
Re: [AMBER] Problems of sander.quick.cuda
Jason Swails
(Fri Feb 25 2022 - 06:30:50 PST)
Re: [AMBER] Workstation Recommendations
Sushil Mishra
(Mon Feb 21 2022 - 06:48:04 PST)
Re: [AMBER] Meaning of "Multiple 'e' in NUMBER-like thing"
Scott Brozell
(Mon Feb 21 2022 - 14:18:12 PST)
[AMBER] bulk properties for SPAM in mixed solvents
David Poole
(Mon Feb 21 2022 - 15:37:01 PST)
[AMBER] Removing AmberTools binary files installed on .pyenv/shims
Tony Myung Keun Cho
(Tue Feb 22 2022 - 05:17:43 PST)
[AMBER] To know about the Forcefield of Pyrrolysine amino acid.
PRIYANKA PUROHIT
(Thu Feb 24 2022 - 00:38:16 PST)
[AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18
Laura Milena Pedraza-González
(Thu Feb 24 2022 - 06:33:26 PST)
Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18
Vinicius Wilian Cruzeiro
(Thu Feb 24 2022 - 15:17:31 PST)
Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18
Laura Milena Pedraza-González
(Fri Feb 25 2022 - 01:55:52 PST)
Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18
Laura Milena Pedraza-González
(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
Vinicius Wilian Cruzeiro
(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
Laura Milena Pedraza-González
(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
Vinicius Wilian Cruzeiro
(Fri Feb 25 2022 - 13:03:18 PST)
Re: [AMBER] pH replica exchange MD (pH-REMD) in explicit solvent, using CUDA MPI in AMBER 18
Laura Milena Pedraza-González
(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
Vinicius Wilian Cruzeiro
(Mon Feb 28 2022 - 09:40:05 PST)
[AMBER] LEaP Not Reading a Parameter in .frcmod File
Nathan Black
(Thu Feb 24 2022 - 06:50:33 PST)
Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File
Carlos Simmerling
(Thu Feb 24 2022 - 07:00:02 PST)
Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File
Nathan Black
(Thu Feb 24 2022 - 07:47:16 PST)
Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File
Carlos Simmerling
(Thu Feb 24 2022 - 13:47:13 PST)
Re: [AMBER] LEaP Not Reading a Parameter in .frcmod File
Nathan Black
(Thu Feb 24 2022 - 14:36:37 PST)
[AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Thu Feb 24 2022 - 13:40:53 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Carlos Simmerling
(Thu Feb 24 2022 - 13:48:39 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Thu Feb 24 2022 - 14:04:45 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Carlos Simmerling
(Thu Feb 24 2022 - 14:06:44 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Thu Feb 24 2022 - 14:33:36 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Thu Feb 24 2022 - 16:32:22 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Carlos Simmerling
(Fri Feb 25 2022 - 08:02:58 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Fri Feb 25 2022 - 09:04:46 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Carlos Simmerling
(Fri Feb 25 2022 - 09:20:53 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Fri Feb 25 2022 - 12:50:49 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Dr. Anselm Horn
(Sun Feb 27 2022 - 12:52:34 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Mon Feb 28 2022 - 08:02:50 PST)
Re: [AMBER] Segmentation Fault (Core Dumped) in xLEaP
Nathan Black
(Mon Feb 28 2022 - 08:29:39 PST)
[AMBER] Fwd: Ambrtool16 make install error
spss4.iacs.res.in
(Fri Feb 25 2022 - 00:20:49 PST)
Re: [AMBER] Fwd: Ambrtool16 make install error
David A Case
(Fri Feb 25 2022 - 04:48:04 PST)
Re: [AMBER] Fwd: Ambrtool16 make install error
spss4.iacs.res.in
(Sat Feb 26 2022 - 11:53:31 PST)
[AMBER] coordinate and topology not generated
Sadaf Rani
(Fri Feb 25 2022 - 17:46:18 PST)
Re: [AMBER] coordinate and topology not generated
Maria Nagan
(Sat Feb 26 2022 - 05:22:55 PST)
Re: [AMBER] Fortran runtime error: End of file
Stephan Schott
(Sat Feb 26 2022 - 07:26:30 PST)
[AMBER] Clarification in 3DRISM
Alexis Azucena
(Sat Feb 26 2022 - 18:52:32 PST)
[AMBER] Error: an illegal memory access was encountered launching kernel kClearForces
Állan Ferrari
(Sun Feb 27 2022 - 17:18:11 PST)
Re: [AMBER] Error: an illegal memory access was encountered launching kernel kClearForces
Carlos Simmerling
(Mon Feb 28 2022 - 07:33:08 PST)
[AMBER] Finding percentage occupancy of pi-pi interactions
Sruthi Sudhakar
(Mon Feb 28 2022 - 03:39:06 PST)
[AMBER] CUDART lib not found during install
Charlotta Lebedenko
(Mon Feb 28 2022 - 10:04:46 PST)
Last message date
:
Mon Feb 28 2022 - 10:30:03 PST
Archived on
: Fri Apr 26 2024 - 05:56:14 PDT
248 messages
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