Amber Archive Nov 2015 by thread
448 messages
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Starting
Sat Oct 31 2015 - 12:30:03 PDT,
Ending
Mon Nov 30 2015 - 21:00:02 PST
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Re: [AMBER] ions cannot be viewed in gaussview
Martina Devi
(Sat Oct 31 2015 - 12:12:20 PDT)
Re: [AMBER] ions cannot be viewed in gaussview
Martina Devi
(Sun Nov 01 2015 - 07:12:43 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Robert Molt
(Sun Nov 01 2015 - 07:28:17 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Gustavo Seabra
(Sun Nov 01 2015 - 09:04:04 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Martina Devi
(Sun Nov 01 2015 - 10:34:26 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Jason Swails
(Sun Nov 01 2015 - 10:43:48 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Gustavo Seabra
(Sun Nov 01 2015 - 14:37:21 PST)
Re: [AMBER] ions cannot be viewed in gaussview
MOHD HOMAIDUR RAHMAN
(Sun Nov 01 2015 - 21:44:06 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Martina Devi
(Mon Nov 02 2015 - 05:20:34 PST)
Re: [AMBER] ions cannot be viewed in gaussview
David A Case
(Mon Nov 02 2015 - 05:54:36 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Jason Swails
(Mon Nov 02 2015 - 05:41:43 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Aleksandra Skoric
(Mon Nov 02 2015 - 05:54:44 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Daniel Roe
(Mon Nov 02 2015 - 07:47:10 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Martina Devi
(Mon Nov 02 2015 - 08:14:30 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Jason Swails
(Mon Nov 02 2015 - 08:16:44 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Martina Devi
(Mon Nov 02 2015 - 09:24:17 PST)
Re: [AMBER] ions cannot be viewed in gaussview
Jason Swails
(Mon Nov 02 2015 - 09:40:13 PST)
[AMBER] MM-PBSA quasi harmonic
Debodyuti Dutta
(Sat Oct 31 2015 - 20:32:33 PDT)
Re: [AMBER] MM-PBSA quasi harmonic
Jason Swails
(Sun Nov 01 2015 - 03:04:07 PST)
Re: [AMBER] &rst + distance + coordinate restraint
Jason Swails
(Sun Nov 01 2015 - 02:52:20 PST)
Re: [AMBER] &rst + distance + coordinate restraint
Daniel Roe
(Mon Nov 02 2015 - 09:09:06 PST)
Re: [AMBER] &rst + distance + coordinate restraint
Gerald Monard
(Tue Nov 03 2015 - 06:39:32 PST)
Re: [AMBER] &rst + distance + coordinate restraint
Jason Swails
(Tue Nov 03 2015 - 06:56:57 PST)
Re: [AMBER] &rst + distance + coordinate restraint
Gerald Monard
(Tue Nov 03 2015 - 07:27:50 PST)
Re: [AMBER] Can't install AMBER14: MissingProgram...Install patch from your package manager
Jose Borreguero
(Sun Nov 01 2015 - 07:54:55 PST)
Re: [AMBER] (too) high absolute values for charges using resp and gaussian
Jérémie Knoops
(Mon Nov 02 2015 - 01:06:55 PST)
Re: [AMBER] (too) high absolute values for charges using resp and gaussian
Jérémie Knoops
(Mon Nov 02 2015 - 05:20:14 PST)
Re: [AMBER] (too) high absolute values for charges using resp and gaussian
Karl Kirschner
(Mon Nov 02 2015 - 07:53:31 PST)
[AMBER] Tutorial A26: error in reading nameless control
Ruth Helena Tichauer
(Mon Nov 02 2015 - 01:28:19 PST)
Re: [AMBER] Tutorial A26: error in reading nameless control
David A Case
(Mon Nov 02 2015 - 04:37:48 PST)
Re: [AMBER] Tutorial A26: error in reading nameless control
Ruth Helena Tichauer
(Mon Nov 02 2015 - 06:13:05 PST)
Re: [AMBER] Tutorial A26: error in reading nameless control
Jason Swails
(Mon Nov 02 2015 - 06:17:45 PST)
Re: [AMBER] Tutorial A26: error in reading nameless control
Ruth Helena Tichauer
(Mon Nov 02 2015 - 06:22:39 PST)
[AMBER] How comment in mdin sander input file?
Alan
(Mon Nov 02 2015 - 01:49:12 PST)
Re: [AMBER] How comment in mdin sander input file?
Eiros Zamora, Juan
(Mon Nov 02 2015 - 04:22:15 PST)
Re: [AMBER] How comment in mdin sander input file?
David A Case
(Mon Nov 02 2015 - 04:39:15 PST)
Re: [AMBER] How comment in mdin sander input file?
Alan
(Mon Nov 02 2015 - 05:07:54 PST)
[AMBER] rMD || Distance-Restrained Molecular Dynamics Refinement in Explicit Solvent (AMBER) -- SCRIPT
V. Kumar
(Mon Nov 02 2015 - 04:29:08 PST)
Re: [AMBER] rMD || Distance-Restrained Molecular Dynamics Refinement in Explicit Solvent (AMBER) -- SCRIPT
Carlos Simmerling
(Mon Nov 02 2015 - 04:38:37 PST)
Re: [AMBER] rMD || Distance-Restrained Molecular Dynamics Refinement in Explicit Solvent (AMBER) -- SCRIPT
V. Kumar
(Mon Nov 02 2015 - 07:12:13 PST)
Re: [AMBER] rMD || Distance-Restrained Molecular Dynamics Refinement in Explicit Solvent (AMBER) -- SCRIPT
Jason Swails
(Mon Nov 02 2015 - 08:49:27 PST)
Re: [AMBER] rMD || Distance-Restrained Molecular Dynamics Refinement in Explicit Solvent (AMBER) -- SCRIPT
V. Kumar
(Mon Nov 02 2015 - 09:28:37 PST)
[AMBER] Fwd: Regarding QM/MM calculation in AMBER14
Sivanandam M
(Mon Nov 02 2015 - 04:41:01 PST)
Re: [AMBER] Fwd: Regarding QM/MM calculation in AMBER14
Adrian Roitberg
(Mon Nov 02 2015 - 05:45:10 PST)
Re: [AMBER] Fwd: Regarding QM/MM calculation in AMBER14
Jason Swails
(Mon Nov 02 2015 - 05:46:33 PST)
Re: [AMBER] Fwd: Regarding QM/MM calculation in AMBER14
David A Case
(Mon Nov 02 2015 - 05:51:27 PST)
[AMBER] How to add restraints to a ligand correctly while decoupling it from complex?
wliu
(Mon Nov 02 2015 - 04:56:29 PST)
Re: [AMBER] How to add restraints to a ligand correctly while decoupling it from complex?
Jason Swails
(Tue Nov 03 2015 - 06:14:57 PST)
Re: [AMBER] Tutorial 22 - aMD - how long should it last on Titan Black?
Karolina Markowska
(Mon Nov 02 2015 - 05:23:23 PST)
[AMBER] decomp bad atom type: fe
Abelak, Kavin
(Mon Nov 02 2015 - 06:44:49 PST)
[AMBER] trajout our mask pdb with connection records
windy
(Mon Nov 02 2015 - 18:53:29 PST)
[AMBER] trajout or mask pdb with connection records (title is wrong, see this one)
windy
(Mon Nov 02 2015 - 18:55:53 PST)
Re: [AMBER] trajout or mask pdb with connection records (title is wrong, see this one)
Jason Swails
(Tue Nov 03 2015 - 05:06:44 PST)
Re: [AMBER] trajout or mask pdb with connection records (title is wrong, see this one)
windy
(Wed Nov 04 2015 - 22:21:45 PST)
Re: [AMBER] trajout or mask pdb with connection records (title is wrong, see this one)
Daniel Roe
(Thu Nov 05 2015 - 08:00:24 PST)
[AMBER] Entropy can be neglecected under which condition
Marc Zhang
(Tue Nov 03 2015 - 01:05:57 PST)
Re: [AMBER] Entropy can be neglecected under which condition
sunita gupta
(Tue Nov 03 2015 - 01:22:22 PST)
Re: [AMBER] Entropy can be neglecected under which condition
Carlos Simmerling
(Tue Nov 03 2015 - 02:50:16 PST)
Re: [AMBER] Entropy can be neglecected under which condition
Marc Zhang
(Tue Nov 03 2015 - 05:35:54 PST)
[AMBER] ff14SB acetylated residues
Neha Gandhi
(Tue Nov 03 2015 - 01:37:47 PST)
Re: [AMBER] ff14SB acetylated residues
Carlos Simmerling
(Tue Nov 03 2015 - 02:43:11 PST)
[AMBER] ncorr in rotdif command seems redundant to me. Please help.
Jose Borreguero
(Tue Nov 03 2015 - 14:39:41 PST)
Re: [AMBER] ncorr in rotdif command seems redundant to me. Please help.
case
(Tue Nov 03 2015 - 17:49:28 PST)
Re: [AMBER] ncorr in rotdif command seems redundant to me. Please help.
Daniel Roe
(Tue Nov 03 2015 - 19:38:15 PST)
Re: [AMBER] ncorr in rotdif command seems redundant to me. Please help.
Jose Borreguero
(Wed Nov 04 2015 - 03:28:43 PST)
Re: [AMBER] ncorr in rotdif command seems redundant to me. Please help.
David A Case
(Wed Nov 04 2015 - 04:16:37 PST)
[AMBER] How to choose between implicit and explicit solvent
Jean-Patrick Francoia
(Wed Nov 04 2015 - 01:15:29 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Carlos Simmerling
(Wed Nov 04 2015 - 03:12:06 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Jean-Patrick Francoia
(Wed Nov 04 2015 - 05:18:07 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Carlos Simmerling
(Wed Nov 04 2015 - 05:27:08 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Jean-Patrick Francoia
(Wed Nov 04 2015 - 05:47:03 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Jason Swails
(Wed Nov 04 2015 - 06:07:48 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Jean-Patrick Francoia
(Thu Nov 05 2015 - 01:39:23 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Carlos Simmerling
(Wed Nov 04 2015 - 06:15:39 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Fabian gmail
(Wed Nov 04 2015 - 08:21:40 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
David A Case
(Wed Nov 04 2015 - 10:07:04 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Fabian gmail
(Thu Nov 05 2015 - 00:51:13 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
David A Case
(Thu Nov 05 2015 - 04:27:28 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Fabian gmail
(Thu Nov 05 2015 - 04:45:45 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Josh Berryman
(Mon Nov 09 2015 - 12:43:37 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Ross Walker
(Mon Nov 09 2015 - 13:09:37 PST)
Re: [AMBER] How to choose between implicit and explicit solvent
Josh Berryman
(Mon Nov 09 2015 - 23:09:09 PST)
[AMBER] What to expect when MD a peptide and a small organic molecule ?
Jean-Patrick Francoia
(Wed Nov 04 2015 - 05:42:22 PST)
Re: [AMBER] What to expect when MD a peptide and a small organic molecule ?
Jason Swails
(Wed Nov 04 2015 - 06:01:04 PST)
Re: [AMBER] What to expect when MD a peptide and a small organic molecule ?
Jean-Patrick Francoia
(Thu Nov 05 2015 - 01:37:59 PST)
Re: [AMBER] What to expect when MD a peptide and a small organic molecule ?
Carlos Simmerling
(Thu Nov 05 2015 - 03:38:06 PST)
Re: [AMBER] What to expect when MD a peptide and a small organic molecule ?
Jean-Patrick Francoia
(Fri Nov 06 2015 - 02:06:35 PST)
[AMBER] Center of mass restraints with pmemd.cuda
abdennour braka
(Wed Nov 04 2015 - 06:57:12 PST)
Re: [AMBER] Center of mass restraints with pmemd.cuda
Kevin Hauser
(Wed Nov 04 2015 - 07:00:24 PST)
Re: [AMBER] Center of mass restraints with pmemd.cuda
abdennour braka
(Wed Nov 04 2015 - 07:26:28 PST)
Re: [AMBER] Center of mass restraints with pmemd.cuda
Jason Swails
(Wed Nov 04 2015 - 07:29:54 PST)
[AMBER] Gaussian Accelerated Molecular Dynamics
Filip Fratev
(Wed Nov 04 2015 - 10:31:40 PST)
Re: [AMBER] Gaussian Accelerated Molecular Dynamics
Ross Walker
(Wed Nov 04 2015 - 10:59:41 PST)
Re: [AMBER] Gaussian Accelerated Molecular Dynamics
Albert
(Wed Nov 04 2015 - 11:03:07 PST)
Re: [AMBER] Gaussian Accelerated Molecular Dynamics
Jason Swails
(Wed Nov 04 2015 - 12:14:11 PST)
Re: [AMBER] Gaussian Accelerated Molecular Dynamics
Filip Fratev
(Wed Nov 04 2015 - 18:28:35 PST)
Re: [AMBER] Gaussian Accelerated Molecular Dynamics
Ross Walker
(Wed Nov 04 2015 - 19:32:32 PST)
[AMBER] AMBER14 cuda installation problem
Sanjib Paul
(Wed Nov 04 2015 - 22:20:32 PST)
Re: [AMBER] AMBER14 cuda installation problem
Charles Lin
(Wed Nov 04 2015 - 22:35:53 PST)
Re: [AMBER] AMBER14 cuda installation problem
Charles Lin
(Wed Nov 04 2015 - 22:38:03 PST)
Re: [AMBER] AMBER14 cuda installation problem
Sanjib Paul
(Thu Nov 05 2015 - 02:27:52 PST)
[AMBER] orientational restraints in MD simulation
Naomi Rose Latorraca
(Thu Nov 05 2015 - 00:34:12 PST)
[AMBER] ptraj and cpptraj
袁浩亮
(Thu Nov 05 2015 - 08:10:13 PST)
Re: [AMBER] ptraj and cpptraj
Jason Swails
(Thu Nov 05 2015 - 08:11:20 PST)
[AMBER] NMR restraints + minimization+Could not find cntrl namelist
V. Kumar
(Thu Nov 05 2015 - 09:21:42 PST)
Re: [AMBER] NMR restraints + minimization+Could not find cntrl namelist
Carlos Simmerling
(Thu Nov 05 2015 - 09:25:14 PST)
Re: [AMBER] NMR restraints + minimization+Could not find cntrl namelist
V. Kumar
(Thu Nov 05 2015 - 09:29:56 PST)
Re: [AMBER] NMR restraints + minimization+Could not find cntrl namelist
David A Case
(Thu Nov 05 2015 - 11:49:47 PST)
Re: [AMBER] NMR restraints + minimization+Could not find cntrl namelist
V. Kumar
(Thu Nov 05 2015 - 12:57:17 PST)
[AMBER] MMPBSA.py QM entropy calculation error
Nic Steussy
(Thu Nov 05 2015 - 11:35:28 PST)
Re: [AMBER] MMPBSA.py QM entropy calculation error
Jason Swails
(Thu Nov 05 2015 - 14:44:07 PST)
Re: [AMBER] MMPBSA.py QM entropy calculation error
Daniel Roe
(Thu Nov 05 2015 - 14:58:12 PST)
[AMBER] Cpptraj Tutorial B1
Aishani Prem
(Thu Nov 05 2015 - 13:45:35 PST)
Re: [AMBER] Cpptraj Tutorial B1
V. Kumar
(Thu Nov 05 2015 - 14:11:19 PST)
Re: [AMBER] Cpptraj Tutorial B1
Aishani Prem
(Thu Nov 05 2015 - 14:18:17 PST)
Re: [AMBER] Cpptraj Tutorial B1
Aishani Prem
(Thu Nov 05 2015 - 14:20:53 PST)
Re: [AMBER] Cpptraj Tutorial B1
Daniel Roe
(Thu Nov 05 2015 - 14:17:03 PST)
[AMBER] power failure + resume
shahab shariati
(Fri Nov 06 2015 - 05:59:19 PST)
Re: [AMBER] power failure + resume
Daniel Roe
(Fri Nov 06 2015 - 07:53:09 PST)
Re: [AMBER] power failure + resume
shahab shariati
(Fri Nov 06 2015 - 08:29:38 PST)
Re: [AMBER] power failure + resume
Jason Swails
(Fri Nov 06 2015 - 09:00:00 PST)
Re: [AMBER] power failure + resume
shahab shariati
(Sun Nov 08 2015 - 03:32:29 PST)
Re: [AMBER] power failure + resume
shahab shariati
(Sun Nov 08 2015 - 03:40:49 PST)
Re: [AMBER] power failure + resume
Bill
(Sun Nov 08 2015 - 03:57:00 PST)
Re: [AMBER] power failure + resume
Bill
(Sun Nov 08 2015 - 04:14:37 PST)
Re: [AMBER] power failure + resume
Jason Swails
(Sun Nov 08 2015 - 08:25:31 PST)
[AMBER] Convert namd input file into sander input format?
Xing
(Fri Nov 06 2015 - 08:33:23 PST)
Re: [AMBER] Convert namd input file into sander input format?
Jason Swails
(Fri Nov 06 2015 - 08:50:44 PST)
[AMBER] make complex
Fatemeh Sadat Alavi
(Sun Nov 08 2015 - 02:24:58 PST)
Re: [AMBER] make complex
case
(Sun Nov 08 2015 - 09:50:42 PST)
Re: [AMBER] make complex
Fatemeh Sadat Alavi
(Mon Nov 09 2015 - 00:03:47 PST)
Re: [AMBER] make complex
Jason Swails
(Mon Nov 09 2015 - 04:56:23 PST)
Re: [AMBER] make complex
David A Case
(Mon Nov 09 2015 - 05:21:09 PST)
[AMBER] NOE calculation cpptraj
Neha Gandhi
(Sun Nov 08 2015 - 18:49:22 PST)
Re: [AMBER] NOE calculation cpptraj
Jason Swails
(Mon Nov 09 2015 - 05:00:50 PST)
Re: [AMBER] NOE calculation cpptraj
David A Case
(Mon Nov 09 2015 - 05:13:25 PST)
Re: [AMBER] NOE calculation cpptraj
Neha Gandhi
(Mon Nov 09 2015 - 20:00:03 PST)
[AMBER] How to solve the unfilled valence problem in antechamber
张敏华
(Sun Nov 08 2015 - 19:12:35 PST)
Re: [AMBER] How to solve the unfilled valence problem in antechamber
David A Case
(Mon Nov 09 2015 - 05:15:53 PST)
[AMBER] PLUMED patching with AMBER
Sanjib Paul
(Sun Nov 08 2015 - 21:24:45 PST)
Re: [AMBER] PLUMED patching with AMBER
Giovanni Bussi
(Sun Nov 08 2015 - 23:14:35 PST)
Re: [AMBER] PLUMED patching with AMBER
Sanjib Paul
(Thu Nov 12 2015 - 02:40:49 PST)
Re: [AMBER] PLUMED patching with AMBER
Giovanni Bussi
(Thu Nov 12 2015 - 04:09:53 PST)
Re: [AMBER] PLUMED patching with AMBER
Jason Swails
(Thu Nov 12 2015 - 04:55:53 PST)
Re: [AMBER] PLUMED patching with AMBER
Giovanni Bussi
(Thu Nov 12 2015 - 08:35:06 PST)
Re: [AMBER] PLUMED patching with AMBER
Jason Swails
(Thu Nov 12 2015 - 08:45:35 PST)
Re: [AMBER] PLUMED patching with AMBER
Sanjib Paul
(Fri Nov 13 2015 - 04:06:56 PST)
Re: [AMBER] PLUMED patching with AMBER
Giovanni Bussi
(Fri Nov 13 2015 - 07:18:13 PST)
Re: [AMBER] PLUMED patching with AMBER
Sanjib Paul
(Sat Nov 14 2015 - 04:57:51 PST)
Re: [AMBER] PLUMED patching with AMBER
Giovanni Bussi
(Sat Nov 14 2015 - 08:48:59 PST)
Re: [AMBER] PLUMED patching with AMBER
Sanjib Paul
(Sun Nov 15 2015 - 22:02:25 PST)
Re: [AMBER] QM/MM Umbrella
Mahmood Jasim
(Mon Nov 09 2015 - 07:05:31 PST)
Re: [AMBER] QM/MM Umbrella
Adrian Roitberg
(Mon Nov 09 2015 - 08:00:32 PST)
[AMBER] A query about distance between periodic images
anu chandra
(Mon Nov 09 2015 - 08:20:03 PST)
[AMBER] can't install MMPBSA.py.MPI
情生太郎
(Mon Nov 09 2015 - 14:31:37 PST)
Re: [AMBER] can't install MMPBSA.py.MPI
Hai Nguyen
(Mon Nov 09 2015 - 14:44:19 PST)
Re: [AMBER] can't install MMPBSA.py.MPI
case
(Mon Nov 09 2015 - 17:20:23 PST)
[AMBER] Role of VDWAALS and EEL in minimization
muhammad tahir ayub
(Mon Nov 09 2015 - 22:22:13 PST)
Re: [AMBER] Role of VDWAALS and EEL in minimization
Carlos Simmerling
(Tue Nov 10 2015 - 03:18:50 PST)
[AMBER] GIST
Yulian Gavrilov
(Tue Nov 10 2015 - 00:24:42 PST)
Re: [AMBER] GIST
Steven Ramsey
(Tue Nov 10 2015 - 07:04:56 PST)
Re: [AMBER] GIST
Jonathan Gough
(Tue Nov 10 2015 - 07:28:46 PST)
Re: [AMBER] GIST
Yulian Gavrilov
(Wed Nov 11 2015 - 04:21:39 PST)
Re: [AMBER] GIST
Steven Ramsey
(Wed Nov 11 2015 - 08:33:00 PST)
Re: [AMBER] GIST
Yulian Gavrilov
(Thu Nov 12 2015 - 01:00:13 PST)
[AMBER] neighbouring protons
Neha Gandhi
(Tue Nov 10 2015 - 01:59:41 PST)
Re: [AMBER] neighbouring protons
Jason Swails
(Tue Nov 10 2015 - 04:32:34 PST)
[AMBER] Stability calculations from MMGB/PBSA
Rajeswari A.
(Wed Nov 11 2015 - 00:54:14 PST)
Re: [AMBER] Stability calculations from MMGB/PBSA
Carlos Simmerling
(Wed Nov 11 2015 - 04:35:56 PST)
Re: [AMBER] Stability calculations from MMGB/PBSA
David A Case
(Wed Nov 11 2015 - 04:59:37 PST)
Re: [AMBER] Stability calculations from MMGB/PBSA
Jason Swails
(Wed Nov 11 2015 - 05:33:32 PST)
Re: [AMBER] Stability calculations from MMGB/PBSA
Rajeswari A.
(Wed Nov 11 2015 - 23:55:25 PST)
Re: [AMBER] Stability calculations from MMGB/PBSA
Andrea Spitaleri
(Thu Nov 12 2015 - 01:20:41 PST)
Re: [AMBER] N- and C- terminals constant PH simulation
Hadeer ELHabashy
(Wed Nov 11 2015 - 01:16:56 PST)
Re: [AMBER] N- and C- terminals constant PH simulation
Carlos Simmerling
(Wed Nov 11 2015 - 04:31:19 PST)
Re: [AMBER] N- and C- terminals constant PH simulation
Jason Swails
(Wed Nov 11 2015 - 05:23:58 PST)
[AMBER] Problem with MMPBSA
Soong Jiaxin
(Wed Nov 11 2015 - 01:26:30 PST)
Re: [AMBER] Problem with MMPBSA
Bill
(Wed Nov 11 2015 - 01:49:26 PST)
Re: [AMBER] Problem with MMPBSA
Soong Jiaxin
(Wed Nov 11 2015 - 02:23:16 PST)
Re: [AMBER] Problem with MMPBSA
Jason Swails
(Wed Nov 11 2015 - 04:59:21 PST)
Re: [AMBER] Problem with MMPBSA
Soong Jiaxin
(Wed Nov 11 2015 - 05:18:06 PST)
Re: [AMBER] Problem with MMPBSA
Jason Swails
(Wed Nov 11 2015 - 05:27:42 PST)
Re: [AMBER] Problem with MMPBSA
Soong Jiaxin
(Wed Nov 11 2015 - 06:12:20 PST)
Re: [AMBER] Problem with MMPBSA
psu4.uic.edu
(Sat Nov 14 2015 - 13:08:16 PST)
[AMBER] High Positive Values of delta G in MMPBSA
Hira Jabeen
(Wed Nov 11 2015 - 03:11:01 PST)
Re: [AMBER] High Positive Values of delta G in MMPBSA
Jason Swails
(Wed Nov 11 2015 - 05:13:33 PST)
[AMBER] Sampling of membrane-protein system
Ofir Tal
(Wed Nov 11 2015 - 03:13:21 PST)
Re: [AMBER] Sampling of membrane-protein system
Jason Swails
(Wed Nov 11 2015 - 05:10:42 PST)
Re: [AMBER] Sampling of membrane-protein system
Ofir Tal
(Wed Nov 11 2015 - 06:02:11 PST)
Re: [AMBER] Sampling of membrane-protein system
Brian Radak
(Wed Nov 11 2015 - 07:43:44 PST)
[AMBER] High Positive Values of delta G in MMPBSA
Hira Jabeen
(Wed Nov 11 2015 - 03:16:34 PST)
[AMBER] Few queries about simulation of protein - carbohydrate system
anu chandra
(Wed Nov 11 2015 - 04:59:07 PST)
Re: [AMBER] Few queries about simulation of protein - carbohydrate system
David A Case
(Fri Nov 13 2015 - 04:50:14 PST)
Re: [AMBER] Few queries about simulation of protein - carbohydrate system
aneesh cna
(Fri Nov 13 2015 - 05:20:05 PST)
Re: [AMBER] Few queries about simulation of protein - carbohydrate system
Lachele Foley
(Mon Nov 16 2015 - 11:40:12 PST)
Re: [AMBER] Few queries about simulation of protein - carbohydrate system
anu chandra
(Tue Nov 17 2015 - 05:32:12 PST)
Re: [AMBER] cpptraj uses huge memory space while doing molsurf calculation
anu chandra
(Wed Nov 11 2015 - 05:16:31 PST)
Re: [AMBER] cpptraj uses huge memory space while doing molsurf calculation
David A Case
(Wed Nov 11 2015 - 07:31:47 PST)
[AMBER] MMPBSA Electrostatic energy
Asma Abro 28-FBAS/MSBI/F09
(Wed Nov 11 2015 - 08:22:33 PST)
Re: [AMBER] MMPBSA Electrostatic energy
Jason Swails
(Wed Nov 11 2015 - 08:33:12 PST)
Re: [AMBER] MMPBSA Electrostatic energy
Asma Abro 28-FBAS/MSBI/F09
(Wed Nov 11 2015 - 08:49:35 PST)
Re: [AMBER] MMPBSA Electrostatic energy
Jason Swails
(Wed Nov 11 2015 - 08:52:28 PST)
Re: [AMBER] MMPBSA Electrostatic energy
Asma Abro 28-FBAS/MSBI/F09
(Wed Nov 11 2015 - 08:58:09 PST)
Re: [AMBER] MMPBSA Electrostatic energy
Jason Swails
(Wed Nov 11 2015 - 10:24:53 PST)
Re: [AMBER] MMPBSA Electrostatic energy
asma.msbi28.iiu.edu.pk
(Wed Nov 11 2015 - 17:44:38 PST)
[AMBER] For atom: .R<Na+ 264>.A<Na+ 1> Could not find vdW (or other) parameters for type: IP
Sumra Wajid Abbasi 30-FBAS/MSBI/F09
(Thu Nov 12 2015 - 00:44:55 PST)
Re: [AMBER] For atom: .R<Na+ 264>.A<Na+ 1> Could not find vdW (or other) parameters for type: IP
Bill
(Thu Nov 12 2015 - 01:57:21 PST)
Re: [AMBER] For atom: .R<Na+ 264>.A<Na+ 1> Could not find vdW (or other) parameters for type: IP
David A Case
(Thu Nov 12 2015 - 04:42:49 PST)
Re: [AMBER] For atom: .R<Na+ 264>.A<Na+ 1> Could not find vdW (or other) parameters for type: IP
Sumra Wajid Abbasi 30-FBAS/MSBI/F09
(Fri Nov 13 2015 - 23:01:31 PST)
Re: [AMBER] Polardecomp in 3D-RISM fails
Josep Maria Campanera Alsina
(Thu Nov 12 2015 - 04:31:54 PST)
Re: [AMBER] Polardecomp in 3D-RISM fails
Jason Swails
(Thu Nov 12 2015 - 05:19:05 PST)
[AMBER] Questions about TI
lipengfei_mail
(Thu Nov 12 2015 - 06:45:41 PST)
Re: [AMBER] Questions about TI
psu4.uic.edu
(Wed Nov 18 2015 - 00:17:43 PST)
Re: [AMBER] Questions about TI
hannes.loeffler.stfc.ac.uk
(Wed Nov 18 2015 - 01:35:58 PST)
[AMBER] how to create a 20% or 30% acetone / water equilibrated solvent box
Fabian gmail
(Thu Nov 12 2015 - 08:43:18 PST)
Re: [AMBER] how to create a 20% or 30% acetone / water equilibrated solvent box
David A Case
(Thu Nov 12 2015 - 10:39:41 PST)
Re: [AMBER] how to create a 20% or 30% acetone / water equilibrated solvent box
Fabian gmail
(Sun Nov 15 2015 - 01:51:03 PST)
[AMBER] GPU run fails
Fabian gmail
(Thu Nov 12 2015 - 08:47:59 PST)
Re: [AMBER] GPU run fails
Jason Swails
(Thu Nov 12 2015 - 09:02:31 PST)
Re: [AMBER] GPU run fails
Fabian gmail
(Sun Nov 15 2015 - 01:14:37 PST)
Re: [AMBER] GPU run fails
Ross Walker
(Thu Nov 12 2015 - 09:04:47 PST)
[AMBER] Simulating Inifinite DNA molecules
Balaji Selvam
(Thu Nov 12 2015 - 08:56:31 PST)
Re: [AMBER] Simulating Inifinite DNA molecules
Ilyas Yildirim
(Thu Nov 12 2015 - 08:59:34 PST)
Re: [AMBER] Simulating Inifinite DNA molecules
Jason Swails
(Thu Nov 12 2015 - 10:28:34 PST)
[AMBER] Gpu info
Carlos Romero
(Thu Nov 12 2015 - 09:24:02 PST)
Re: [AMBER] Gpu info
Ross Walker
(Thu Nov 12 2015 - 09:41:07 PST)
Re: [AMBER] Gpu info
Carlos Romero
(Thu Nov 12 2015 - 10:43:00 PST)
Re: [AMBER] Gpu info
Scott Le Grand
(Thu Nov 12 2015 - 16:15:21 PST)
Re: [AMBER] Gpu info
Carlos Romero
(Thu Nov 12 2015 - 16:42:12 PST)
[AMBER] add support 4 file format antechamber
Sofia Vasilakaki
(Thu Nov 12 2015 - 10:50:14 PST)
Re: [AMBER] add support 4 file format antechamber
David A Case
(Fri Nov 13 2015 - 04:54:15 PST)
[AMBER] Lipid14 simulation :MC Barostat vs Berendsen Barostat and NTR=1
Himanshu Joshi
(Fri Nov 13 2015 - 03:42:49 PST)
Re: [AMBER] Lipid14 simulation :MC Barostat vs Berendsen Barostat and NTR=1
Himanshu Joshi
(Fri Nov 13 2015 - 03:47:37 PST)
Re: [AMBER] Lipid14 simulation :MC Barostat vs Berendsen Barostat and NTR=1
Ross Walker
(Fri Nov 13 2015 - 09:11:49 PST)
Re: [AMBER] Lipid14 simulation :MC Barostat vs Berendsen Barostat and NTR=1
Himanshu Joshi
(Fri Nov 13 2015 - 12:03:56 PST)
Re: [AMBER] Lipid14 simulation :MC Barostat vs Berendsen Barostat and NTR=1
Jason Swails
(Fri Nov 13 2015 - 13:17:32 PST)
Re: [AMBER] Error: ptraj is needed for MMPBSA
Ayesha Kanwal
(Fri Nov 13 2015 - 04:17:35 PST)
[AMBER] Saving trajectories with ntwprt
Batuhan Kav
(Fri Nov 13 2015 - 05:25:02 PST)
Re: [AMBER] Saving trajectories with ntwprt
Jason Swails
(Fri Nov 13 2015 - 05:29:57 PST)
Re: [AMBER] Combined cartesian and NMR restraints
Peter Podbevšek
(Fri Nov 13 2015 - 05:32:46 PST)
[AMBER] relaxation time CphMD
Arjun Sharma
(Fri Nov 13 2015 - 07:03:55 PST)
Re: [AMBER] relaxation time CphMD
Brian Radak
(Fri Nov 13 2015 - 07:41:20 PST)
Re: [AMBER] relaxation time CphMD
Jason Swails
(Fri Nov 13 2015 - 07:59:08 PST)
[AMBER] error with NMA calculation
Mohammad Salem
(Fri Nov 13 2015 - 15:33:33 PST)
Re: [AMBER] error with NMA calculation
Jason Swails
(Fri Nov 13 2015 - 19:05:41 PST)
Re: [AMBER] error with NMA calculation
Mohammad
(Mon Nov 16 2015 - 21:36:34 PST)
Re: [AMBER] error with NMA calculation
David A Case
(Tue Nov 17 2015 - 04:19:03 PST)
Re: [AMBER] error with NMA calculation
Mohammad Salem
(Wed Nov 18 2015 - 15:38:54 PST)
Re: [AMBER] error with NMA calculation
Jason Swails
(Wed Nov 18 2015 - 18:51:45 PST)
Re: [AMBER] error with NMA calculation
David A Case
(Thu Nov 19 2015 - 05:12:46 PST)
[AMBER] how to plot a graph for enthalpy
ayesha afzaal
(Sat Nov 14 2015 - 02:09:17 PST)
Re: [AMBER] how to plot a graph for enthalpy
Jason Swails
(Sat Nov 14 2015 - 03:54:33 PST)
Re: [AMBER] how to plot a graph for enthalpy
Ayesha Kanwal
(Sat Nov 14 2015 - 06:43:46 PST)
Re: [AMBER] how to plot a graph for enthalpy
Ayesha Kanwal
(Sat Nov 14 2015 - 07:33:11 PST)
Re: [AMBER] how to plot a graph for enthalpy
asma.msbi28.iiu.edu.pk
(Sat Nov 14 2015 - 07:37:47 PST)
Re: [AMBER] how to plot a graph for enthalpy
Jason Swails
(Sat Nov 14 2015 - 08:16:41 PST)
Re: [AMBER] how to plot a graph for enthalpy
Jason Swails
(Sat Nov 14 2015 - 09:29:15 PST)
Re: [AMBER] how to plot a graph for enthalpy
psu4.uic.edu
(Sat Nov 14 2015 - 12:55:27 PST)
Re: [AMBER] how to plot a graph for enthalpy
Ayesha Kanwal
(Sat Nov 14 2015 - 13:03:58 PST)
[AMBER] query for plotting enthalpy graph
Ayesha Kanwal
(Sat Nov 14 2015 - 05:53:18 PST)
Re: [AMBER] query for plotting enthalpy graph
Jason Swails
(Sat Nov 14 2015 - 05:58:23 PST)
Re: [AMBER] query for plotting enthalpy graph
Ayesha Kanwal
(Thu Nov 19 2015 - 23:56:50 PST)
Re: [AMBER] query for plotting enthalpy graph
David A Case
(Fri Nov 20 2015 - 04:46:16 PST)
Re: [AMBER] Positive delta G in MM-PBSA
Jason Swails
(Sat Nov 14 2015 - 10:14:41 PST)
[AMBER] mono methylated lysine
Bala subramanian
(Mon Nov 16 2015 - 01:16:36 PST)
Re: [AMBER] mono methylated lysine
Sourav Purohit
(Mon Nov 16 2015 - 22:01:50 PST)
[AMBER] temperature control issue during constant pH simulation with explicit solvent model
zhonghe xu
(Tue Nov 17 2015 - 05:14:13 PST)
Re: [AMBER] temperature control issue during constant pH simulation with explicit solvent model
Carlos Simmerling
(Tue Nov 17 2015 - 05:19:25 PST)
Re: [AMBER] temperature control issue during constant pH simulation with explicit solvent model
Jason Swails
(Tue Nov 17 2015 - 05:26:05 PST)
[AMBER] free energy of solvation of small molecules
Fabian gmail
(Tue Nov 17 2015 - 05:51:50 PST)
Re: [AMBER] free energy of solvation of small molecules
Hannes Loeffler
(Tue Nov 17 2015 - 06:17:16 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Tue Nov 17 2015 - 07:35:04 PST)
Re: [AMBER] free energy of solvation of small molecules
Hannes Loeffler
(Tue Nov 17 2015 - 08:06:45 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Tue Nov 17 2015 - 08:11:33 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Thu Nov 19 2015 - 08:40:19 PST)
Re: [AMBER] free energy of solvation of small molecules
Hannes Loeffler
(Thu Nov 19 2015 - 08:54:49 PST)
Re: [AMBER] free energy of solvation of small molecules
Josh Berryman
(Sun Nov 22 2015 - 23:24:54 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Mon Nov 23 2015 - 05:11:44 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Sun Nov 29 2015 - 02:52:22 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Wed Nov 25 2015 - 01:43:36 PST)
Re: [AMBER] free energy of solvation of small molecules
Hannes Loeffler
(Wed Nov 25 2015 - 02:16:34 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Wed Nov 25 2015 - 02:39:59 PST)
Re: [AMBER] free energy of solvation of small molecules
Hannes Loeffler
(Wed Nov 25 2015 - 03:10:41 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Wed Nov 25 2015 - 04:26:31 PST)
Re: [AMBER] free energy of solvation of small molecules
hannes.loeffler.stfc.ac.uk
(Wed Nov 25 2015 - 05:03:46 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Wed Nov 25 2015 - 07:15:06 PST)
Re: [AMBER] free energy of solvation of small molecules
Hannes Loeffler
(Wed Nov 25 2015 - 07:38:18 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Wed Nov 25 2015 - 08:00:35 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Sun Nov 29 2015 - 08:08:05 PST)
Re: [AMBER] free energy of solvation of small molecules
hannes.loeffler.stfc.ac.uk
(Mon Nov 30 2015 - 00:57:33 PST)
Re: [AMBER] free energy of solvation of small molecules
Fabian gmail
(Mon Nov 30 2015 - 01:12:16 PST)
[AMBER] Making .mdl files for 1DRISM calculations
Ella Gale
(Tue Nov 17 2015 - 07:22:53 PST)
Re: [AMBER] Making .mdl files for 1DRISM calculations
Tyler Luchko (Lists)
(Tue Nov 17 2015 - 12:56:27 PST)
Re: [AMBER] Making .mdl files for 1DRISM calculations
Ella Gale
(Wed Nov 18 2015 - 04:51:40 PST)
Re: [AMBER] Making .mdl files for 1DRISM calculations
Tyler Luchko (Lists)
(Wed Nov 18 2015 - 09:51:52 PST)
Re: [AMBER] Making .mdl files for 1DRISM calculations
David A Case
(Wed Nov 18 2015 - 12:27:02 PST)
[AMBER] Typo or My Confusion
Robert Molt
(Tue Nov 17 2015 - 19:56:42 PST)
[AMBER] Typo or My Confusion
Robert Molt
(Tue Nov 17 2015 - 19:57:02 PST)
Re: [AMBER] Typo or My Confusion
David A Case
(Wed Nov 18 2015 - 06:11:31 PST)
Re: [AMBER] Typo or My Confusion
Robert Molt
(Wed Nov 18 2015 - 07:25:10 PST)
Re: [AMBER] Typo or My Confusion
Jason Swails
(Wed Nov 18 2015 - 08:20:49 PST)
Re: [AMBER] Typo or My Confusion
Ross Walker
(Thu Nov 19 2015 - 08:16:45 PST)
[AMBER] net charge issue during constant pH simulation with explicit solvent model
zhonghe xu
(Tue Nov 17 2015 - 23:19:34 PST)
Re: [AMBER] net charge issue during constant pH simulation with explicit solvent model
Jason Swails
(Wed Nov 18 2015 - 08:40:32 PST)
[AMBER] Number of water molecule to solvate 2.5KDa peptide in TIP3PBOX
V. Kumar
(Wed Nov 18 2015 - 01:32:30 PST)
Re: [AMBER] Number of water molecule to solvate 2.5KDa peptide in TIP3PBOX
David A Case
(Wed Nov 18 2015 - 06:22:17 PST)
Re: [AMBER] Number of water molecule to solvate 2.5KDa peptide in TIP3PBOX
V. Kumar
(Wed Nov 18 2015 - 06:39:49 PST)
Re: [AMBER] "Vlimit exceeded for step..." error
Vishnudatt Pandey
(Wed Nov 18 2015 - 01:35:39 PST)
Re: [AMBER] "Vlimit exceeded for step..." error
Jason Swails
(Wed Nov 18 2015 - 08:21:49 PST)
[AMBER] Backbone
mohammad roostaie
(Wed Nov 18 2015 - 01:52:09 PST)
Re: [AMBER] Backbone
Karl Kirschner
(Wed Nov 18 2015 - 02:09:26 PST)
Re: [AMBER] Backbone
mohammad r
(Wed Nov 18 2015 - 05:15:25 PST)
Re: [AMBER] Backbone
Jason Swails
(Wed Nov 18 2015 - 06:12:57 PST)
Re: [AMBER] Backbone
Daniel Roe
(Wed Nov 18 2015 - 07:15:34 PST)
Re: [AMBER] Backbone
mohammad r
(Wed Nov 18 2015 - 07:36:15 PST)
Re: [AMBER] Backbone
David A Case
(Wed Nov 18 2015 - 12:34:41 PST)
Re: [AMBER] Backbone
mohammad r
(Wed Nov 18 2015 - 12:40:28 PST)
[AMBER] Backbone
mohammad r
(Wed Nov 18 2015 - 01:49:57 PST)
[AMBER] Backbone
mohammad r
(Wed Nov 18 2015 - 01:50:30 PST)
[AMBER] urea force field
Carlos Romero
(Wed Nov 18 2015 - 16:39:34 PST)
Re: [AMBER] urea force field
Karl Kirschner
(Wed Nov 18 2015 - 23:24:23 PST)
Re: [AMBER] urea force field
Carlos Romero
(Thu Nov 19 2015 - 06:47:01 PST)
Re: [AMBER] urea force field
Jason Swails
(Thu Nov 19 2015 - 07:29:30 PST)
Re: [AMBER] urea force field
Carlos Romero
(Fri Nov 20 2015 - 13:23:12 PST)
[AMBER] (no subject)
Facebook
(Wed Nov 18 2015 - 22:30:12 PST)
[AMBER] Distorted and Failed Phosphate Simulations
Sigurd Friis Truelsen
(Thu Nov 19 2015 - 02:48:32 PST)
Re: [AMBER] Distorted and Failed Phosphate Simulations
Karl Kirschner
(Thu Nov 19 2015 - 03:14:22 PST)
Re: [AMBER] Distorted and Failed Phosphate Simulations
pavel.banas.upol.cz
(Thu Nov 19 2015 - 05:23:03 PST)
Re: [AMBER] Distorted and Failed Phosphate Simulations
David A Case
(Thu Nov 19 2015 - 05:26:20 PST)
Re: [AMBER] Distorted and Failed Phosphate Simulations
Karl Kirschner
(Fri Nov 20 2015 - 01:36:16 PST)
Re: [AMBER] Distorted and Failed Phosphate Simulations
Sigurd Friis Truelsen
(Tue Nov 24 2015 - 02:08:00 PST)
Re: [AMBER] Distorted and Failed Phosphate Simulations
Jason Swails
(Tue Nov 24 2015 - 05:17:54 PST)
[AMBER] cpptraj grid command
Thomas Fox
(Thu Nov 19 2015 - 04:43:05 PST)
Re: [AMBER] cpptraj grid command
Daniel Roe
(Thu Nov 19 2015 - 08:44:30 PST)
Re: [AMBER] cpptraj grid command
Thomas Fox
(Thu Nov 19 2015 - 09:09:56 PST)
Re: [AMBER] cpptraj grid command
Daniel Roe
(Fri Nov 20 2015 - 15:02:10 PST)
Re: [AMBER] cpptraj grid command
Thomas Fox
(Wed Nov 25 2015 - 00:27:48 PST)
Re: [AMBER] cpptraj grid command
Daniel Roe
(Thu Nov 26 2015 - 05:51:08 PST)
[AMBER] Putting a harmonic constraint between atoms
Debodyuti Dutta
(Thu Nov 19 2015 - 05:52:16 PST)
Re: [AMBER] Putting a harmonic constraint between atoms
Jason Swails
(Thu Nov 19 2015 - 06:26:28 PST)
[AMBER] decomposition energy
Fabian gmail
(Thu Nov 19 2015 - 08:32:29 PST)
Re: [AMBER] decomposition energy
Jason Swails
(Thu Nov 19 2015 - 09:16:47 PST)
[AMBER] Error compiling amber14 with CUDA-7.0 (CentOS 7)
Elvis Martis
(Thu Nov 19 2015 - 23:36:04 PST)
Re: [AMBER] Error compiling amber14 with CUDA-7.0 (CentOS 7)
Jason Swails
(Fri Nov 20 2015 - 04:56:40 PST)
Re: [AMBER] Error compiling amber14 with CUDA-7.0 (CentOS 7)
Elvis Martis
(Fri Nov 20 2015 - 20:51:24 PST)
Re: [AMBER] Error compiling amber14 with CUDA-7.0 (CentOS 7)
Sofia Vasilakaki
(Sat Nov 21 2015 - 02:39:50 PST)
Re: [AMBER] Error compiling amber14 with CUDA-7.0 (CentOS 7)
Jason Swails
(Sat Nov 21 2015 - 04:25:26 PST)
Re: [AMBER] Error compiling amber14 with CUDA-7.0 (CentOS 7)
Elvis Martis
(Sat Nov 21 2015 - 19:29:15 PST)
[AMBER] (no subject)
Facebook
(Fri Nov 20 2015 - 03:58:07 PST)
[AMBER] units of charge density
Ignacio J. General
(Fri Nov 20 2015 - 06:24:45 PST)
[AMBER] (no subject)
Facebook
(Fri Nov 20 2015 - 10:06:55 PST)
[AMBER] (no subject)
Facebook
(Fri Nov 20 2015 - 11:32:07 PST)
[AMBER] cpptraj density command
Ignacio J. General
(Sat Nov 21 2015 - 05:10:17 PST)
Re: [AMBER] cpptraj density command
David A Case
(Sat Nov 21 2015 - 05:54:39 PST)
Re: [AMBER] cpptraj density command
Daniel Roe
(Sat Nov 21 2015 - 09:59:26 PST)
Re: [AMBER] cpptraj density command
Ignacio J. General
(Sun Nov 22 2015 - 06:09:41 PST)
[AMBER] 10 Lowest energy structures from GB ==>Explicit solvent refinement
V. Kumar
(Sat Nov 21 2015 - 07:25:37 PST)
Re: [AMBER] 10 Lowest energy structures from GB ==>Explicit solvent refinement
David A Case
(Sat Nov 21 2015 - 17:34:08 PST)
Re: [AMBER] 10 Lowest energy structures from GB ==>Explicit solvent refinement
V. Kumar
(Sun Nov 22 2015 - 04:19:37 PST)
[AMBER] Apologize
Carlos Romero
(Sat Nov 21 2015 - 17:59:14 PST)
[AMBER] QMMM: ERROR!
Ayesha Kanwal
(Sun Nov 22 2015 - 21:32:02 PST)
Re: [AMBER] QMMM: ERROR!
Ross Walker
(Sun Nov 22 2015 - 21:42:20 PST)
Re: [AMBER] QMMM: ERROR!
Ayesha Kanwal
(Mon Nov 23 2015 - 02:36:48 PST)
Re: [AMBER] QMMM: ERROR!
Ayesha Kanwal
(Mon Nov 23 2015 - 04:05:14 PST)
Re: [AMBER] QMMM: ERROR!
Jason Swails
(Mon Nov 23 2015 - 04:12:14 PST)
Re: [AMBER] QMMM: ERROR!
David A Case
(Mon Nov 23 2015 - 05:26:42 PST)
[AMBER] Can LEaP create peptides with D-amino acids?
Yip Yew Mun
(Mon Nov 23 2015 - 00:19:37 PST)
Re: [AMBER] Can LEaP create peptides with D-amino acids?
Carlos Simmerling
(Mon Nov 23 2015 - 03:10:23 PST)
Re: [AMBER] Can LEaP create peptides with D-amino acids?
Marion, Antoine
(Mon Nov 23 2015 - 04:00:38 PST)
Re: [AMBER] Can LEaP create peptides with D-amino acids?
Carlos Simmerling
(Mon Nov 23 2015 - 05:07:57 PST)
Re: [AMBER] How to fix the QM/MM region box size and visualize it
Sivanandam M
(Mon Nov 23 2015 - 05:15:28 PST)
Re: [AMBER] How to fix the QM/MM region box size and visualize it
Gustavo Seabra
(Mon Nov 23 2015 - 06:12:12 PST)
[AMBER] MD simulation for multiple ligands
Balajee Ramachandran
(Mon Nov 23 2015 - 07:57:47 PST)
Re: [AMBER] MD simulation for multiple ligands
Jason Swails
(Mon Nov 23 2015 - 14:28:50 PST)
[AMBER] how to add lipid
mohammad r
(Mon Nov 23 2015 - 09:01:11 PST)
[AMBER] how to add lipid
mohammad r
(Mon Nov 23 2015 - 09:01:46 PST)
Re: [AMBER] how to add lipid
Brian Radak
(Mon Nov 23 2015 - 09:03:56 PST)
Re: [AMBER] how to add lipid
mohammad r
(Mon Nov 23 2015 - 09:52:41 PST)
Re: [AMBER] how to add lipid
Brian Radak
(Mon Nov 23 2015 - 09:57:25 PST)
Re: [AMBER] how to add lipid
Parker de Waal
(Mon Nov 23 2015 - 10:17:13 PST)
Re: [AMBER] how to add lipid
mohammad r
(Mon Nov 23 2015 - 10:31:15 PST)
Re: [AMBER] how to add lipid
Parker de Waal
(Mon Nov 23 2015 - 10:41:51 PST)
Re: [AMBER] how to add lipid
mohammad r
(Mon Nov 23 2015 - 10:48:28 PST)
[AMBER] Running simulations in a cluster
Aishani Prem
(Mon Nov 23 2015 - 14:22:47 PST)
Re: [AMBER] Running simulations in a cluster
Jason Swails
(Mon Nov 23 2015 - 14:26:20 PST)
[AMBER] query about Br
Ayesha Kanwal
(Tue Nov 24 2015 - 00:20:00 PST)
Re: [AMBER] query about Br
Ayesha Kanwal
(Tue Nov 24 2015 - 05:03:02 PST)
Re: [AMBER] query about Br
David A Case
(Tue Nov 24 2015 - 08:32:00 PST)
[AMBER] Protein-Drug complex MD simulation issues
Vahid Kshani
(Tue Nov 24 2015 - 03:28:12 PST)
Re: [AMBER] Protein-Drug complex MD simulation issues
Bill
(Tue Nov 24 2015 - 03:58:24 PST)
[AMBER] (no subject)
Facebook
(Tue Nov 24 2015 - 05:13:14 PST)
[AMBER] (no subject)
Facebook
(Tue Nov 24 2015 - 07:09:44 PST)
[AMBER] MMGBSA Decomp on Heme Systems
Vivek Bharadwaj
(Tue Nov 24 2015 - 08:46:43 PST)
Re: [AMBER] MMGBSA Decomp on Heme Systems
Jason Swails
(Tue Nov 24 2015 - 09:24:38 PST)
Re: [AMBER] MMGBSA Decomp on Heme Systems
Vivek Bharadwaj
(Wed Nov 25 2015 - 09:20:02 PST)
[AMBER] Import error when running MMPBSA.py
Cockroft, Nicholas T.
(Tue Nov 24 2015 - 14:00:11 PST)
Re: [AMBER] Import error when running MMPBSA.py
Dwight McGee
(Tue Nov 24 2015 - 16:30:41 PST)
Re: [AMBER] Import error when running MMPBSA.py
Cockroft, Nicholas T.
(Tue Nov 24 2015 - 16:41:51 PST)
Re: [AMBER] Import error when running MMPBSA.py
Nhai
(Tue Nov 24 2015 - 16:57:53 PST)
Re: [AMBER] Import error when running MMPBSA.py
Hai Nguyen
(Tue Nov 24 2015 - 16:59:55 PST)
Re: [AMBER] Import error when running MMPBSA.py
Dwight McGee
(Tue Nov 24 2015 - 17:16:48 PST)
Re: [AMBER] Import error when running MMPBSA.py
Cockroft, Nicholas T.
(Wed Nov 25 2015 - 10:25:03 PST)
[AMBER] NAB nmode() output Clarification
Guqin Shi
(Tue Nov 24 2015 - 14:57:19 PST)
Re: [AMBER] NAB nmode() output Clarification
David A Case
(Wed Nov 25 2015 - 06:59:56 PST)
Re: [AMBER] NAB nmode() output Clarification
Guqin Shi
(Wed Nov 25 2015 - 07:20:39 PST)
[AMBER] iwrap=1 "can mess up diffusion and other calculations"
Robert Molt
(Tue Nov 24 2015 - 17:45:57 PST)
Re: [AMBER] iwrap=1 "can mess up diffusion and other calculations"
Charles Lin
(Tue Nov 24 2015 - 18:56:52 PST)
Re: [AMBER] iwrap=1 "can mess up diffusion and other calculations"
Jason Swails
(Tue Nov 24 2015 - 20:57:26 PST)
Re: [AMBER] iwrap=1 "can mess up diffusion and other calculations"
Jason Swails
(Tue Nov 24 2015 - 18:57:12 PST)
Re: [AMBER] iwrap=1 "can mess up diffusion and other calculations"
Robert Molt
(Tue Nov 24 2015 - 19:02:49 PST)
[AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
jinfeng liu
(Wed Nov 25 2015 - 00:23:40 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
David A Case
(Wed Nov 25 2015 - 07:02:50 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
jinfeng liu
(Wed Nov 25 2015 - 07:24:16 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
Daniel Roe
(Wed Nov 25 2015 - 08:38:54 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
jinfeng liu
(Wed Nov 25 2015 - 17:40:16 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
David A Case
(Thu Nov 26 2015 - 10:26:11 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
jinfeng liu
(Thu Nov 26 2015 - 22:16:33 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
David A Case
(Fri Nov 27 2015 - 07:14:43 PST)
Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics
David A Case
(Thu Nov 26 2015 - 10:37:00 PST)
[AMBER] Deformed structures
Damiano Spadoni
(Wed Nov 25 2015 - 08:23:29 PST)
Re: [AMBER] Deformed structures
David A Case
(Wed Nov 25 2015 - 16:27:29 PST)
Re: [AMBER] Deformed structures
Damiano Spadoni
(Thu Nov 26 2015 - 03:44:38 PST)
[AMBER] At line 434 of file make_crd_hg.F (unit = 5, file = 'stdin') Fortran runtime error: Bad value during floating point read.
leila karami
(Thu Nov 26 2015 - 08:14:12 PST)
Re: [AMBER] At line 434 of file make_crd_hg.F (unit = 5, file = 'stdin') Fortran runtime error: Bad value during floating point read.
leila karami
(Thu Nov 26 2015 - 11:50:16 PST)
Re: [AMBER] At line 434 of file make_crd_hg.F (unit = 5, file = 'stdin') Fortran runtime error: Bad value during floating point read.
David A Case
(Thu Nov 26 2015 - 14:07:46 PST)
Re: [AMBER] At line 434 of file make_crd_hg.F (unit = 5, file = 'stdin') Fortran runtime error: Bad value during floating point read.
Bill
(Thu Nov 26 2015 - 14:38:32 PST)
[AMBER] Error message while running alanine dipeptide tutorial (minimization)
Nikolay N. Kuzmich
(Fri Nov 27 2015 - 00:28:39 PST)
Re: [AMBER] Error message while running alanine dipeptide tutorial (minimization)
Bill
(Fri Nov 27 2015 - 00:35:33 PST)
Re: [AMBER] Error message while running alanine dipeptide tutorial (minimization)
David A Case
(Fri Nov 27 2015 - 07:17:24 PST)
Re: [AMBER] Error message while running alanine dipeptide tutorial (minimization)
Nikolay N. Kuzmich
(Mon Nov 30 2015 - 03:39:41 PST)
Re: [AMBER] Error message while running alanine dipeptide tutorial (minimization)
Carlos Simmerling
(Mon Nov 30 2015 - 04:06:15 PST)
Re: [AMBER] Error message while running alanine dipeptide tutorial (minimization)
Bill
(Mon Nov 30 2015 - 14:49:41 PST)
Re: [AMBER] Error message while running alanine dipeptide tutorial (minimization)
David A Case
(Mon Nov 30 2015 - 15:41:52 PST)
[AMBER] Fwd: Replica exchange problem in visualization and interpretation of the MD out files
maryam azimzadehirani
(Fri Nov 27 2015 - 02:58:09 PST)
Re: [AMBER] Fwd: Replica exchange problem in visualization and interpretation of the MD out files
Carlos Simmerling
(Fri Nov 27 2015 - 06:35:12 PST)
[AMBER] Adding parameters to the force field
Timofey Tyugashev
(Fri Nov 27 2015 - 04:07:04 PST)
Re: [AMBER] Adding parameters to the force field
David A Case
(Sun Nov 29 2015 - 17:34:30 PST)
[AMBER] MMPBSA
Balajee Ramachandran
(Sun Nov 29 2015 - 11:06:45 PST)
Re: [AMBER] MMPBSA
David A Case
(Sun Nov 29 2015 - 17:29:31 PST)
[AMBER] Not matching test AMBER14 with CUDA
Mijiddorj Batsaikhan
(Sun Nov 29 2015 - 21:22:56 PST)
Re: [AMBER] Not matching test AMBER14 with CUDA
Ross Walker
(Sun Nov 29 2015 - 21:52:27 PST)
[AMBER] How to fix malloc error during MM-PBSA calculation on AMBER14 ... mmpbsa_py_energy: malloc.c:2372: sysmalloc:
Mijiddorj Batsaikhan
(Mon Nov 30 2015 - 06:15:44 PST)
[AMBER] zinc ordination 2-CYM 2-HID || CYM-CYM covalent bond
V. Kumar
(Mon Nov 30 2015 - 09:00:21 PST)
Re: [AMBER] zinc ordination 2-CYM 2-HID || CYM-CYM covalent bond
Carlos Simmerling
(Mon Nov 30 2015 - 09:02:45 PST)
Re: [AMBER] zinc ordination 2-CYM 2-HID || CYM-CYM covalent bond
V. Kumar
(Mon Nov 30 2015 - 12:38:10 PST)
Re: [AMBER] zinc ordination 2-CYM 2-HID || CYM-CYM covalent bond
Pengfei Li
(Mon Nov 30 2015 - 13:51:13 PST)
Re: [AMBER] zinc ordination 2-CYM 2-HID || CYM-CYM covalent bond
Carlos Simmerling
(Mon Nov 30 2015 - 13:58:51 PST)
Re: [AMBER] mac hangs when compile ambertools15 on El capitan
Hai Nguyen
(Mon Nov 30 2015 - 20:38:54 PST)
Last message date
:
Mon Nov 30 2015 - 21:00:02 PST
Archived on
: Wed Dec 25 2024 - 05:55:16 PST
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