Amber Archive Aug 2003 By Thread
304 messages
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Starting
Fri Aug 01 2003 - 07:53:00 PDT,
Ending
Fri Aug 29 2003 - 22:53:01 PDT
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AMBER: parallelisation
gold gunaseelan
(Thu Jul 31 2003 - 23:13:21 PDT)
AMBER: parallelisation
gold gunaseelan
(Thu Jul 31 2003 - 23:12:33 PDT)
RE: AMBER: parallelisation
Yong Duan
(Fri Aug 01 2003 - 05:21:36 PDT)
AMBER: Amber parallelisation
arun prasad
(Fri Aug 01 2003 - 02:15:05 PDT)
RE: AMBER: Amber parallelisation
Yong Duan
(Fri Aug 01 2003 - 05:28:31 PDT)
Re: AMBER: Amber parallelisation
David A. Case
(Fri Aug 01 2003 - 08:18:17 PDT)
AMBER: Problem generating .tpp and .rst files for a complex
Yogesh Sabnis
(Fri Aug 01 2003 - 03:57:07 PDT)
Re: AMBER: Problem generating .tpp and .rst files for a complex
David A. Case
(Fri Aug 01 2003 - 08:32:24 PDT)
AMBER: Restrain of dihedral angle!
Marco Aurelio Correia Preto
(Fri Aug 01 2003 - 03:59:08 PDT)
AMBER: RE: Restrain of dihedral angle!
Yong Duan
(Fri Aug 01 2003 - 06:27:04 PDT)
Re: AMBER: Restrain of dihedral angle!
Luis Gracia
(Fri Aug 01 2003 - 09:14:21 PDT)
RE: AMBER: Restrain of dihedral angle!
Marco Aurelio Correia Preto
(Mon Aug 04 2003 - 02:15:22 PDT)
AMBER: AMBER7 & mpich
takanori.kanazawa.pharma.novartis.com
(Sat Aug 02 2003 - 05:17:52 PDT)
Re: AMBER: AMBER7 & mpich
Carlos Simmerling
(Sat Aug 02 2003 - 05:53:26 PDT)
AMBER: AMBER7 & mpich : (no-attachment version)
takanori.kanazawa.pharma.novartis.com
(Sat Aug 02 2003 - 06:03:06 PDT)
Re: AMBER: AMBER7 & mpich : (no-attachment version)
Natasja Brooijmans
(Sat Aug 02 2003 - 11:24:59 PDT)
Re: AMBER: AMBER7 & mpich : (no-attachment version)
David A. Case
(Sat Aug 02 2003 - 13:30:00 PDT)
AMBER: xplor2amber
Mahadevan Seetharaman
(Sat Aug 02 2003 - 19:35:48 PDT)
AMBER: xplor2amber
Mahadevan Seetharaman
(Sat Aug 02 2003 - 19:34:24 PDT)
AMBER: charge method of antechamber
Helios Chen
(Sun Aug 03 2003 - 21:00:35 PDT)
Re: AMBER: charge method of antechamber
Junmei Wang
(Mon Aug 04 2003 - 07:39:58 PDT)
Re: AMBER: charge method of antechamber
David A. Case
(Mon Aug 04 2003 - 22:24:00 PDT)
Re: AMBER: charge method of antechamber
Helios Chen
(Mon Aug 18 2003 - 05:39:18 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:32:48 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:34:25 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:32:43 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:33:14 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:40:10 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:39:29 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:41:13 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:41:03 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:40:29 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:42:22 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:41:35 PDT)
AMBER: sanderparallel
gold gunaseelan
(Mon Aug 04 2003 - 00:41:44 PDT)
AMBER: separate thermostats for different molecules
Arvid Soederhaell
(Mon Aug 04 2003 - 06:13:11 PDT)
Re: AMBER: separate thermostats for different molecules
David A. Case
(Mon Aug 04 2003 - 22:19:02 PDT)
AMBER: normal mode analysis
Marcela Madrid
(Mon Aug 04 2003 - 11:03:23 PDT)
Re: AMBER: normal mode analysis
David A. Case
(Mon Aug 04 2003 - 22:12:36 PDT)
AMBER: Re: AMBER7 & mpich : (no-attachment version)
takanori.kanazawa.pharma.novartis.com
(Mon Aug 04 2003 - 16:51:17 PDT)
Re: AMBER: Re: AMBER7 & mpich : (no-attachment version)
takanori.kanazawa.pharma.novartis.com
(Wed Aug 06 2003 - 21:11:30 PDT)
Re: AMBER: Re: AMBER7 & mpich : (no-attachment version)
Scott Brozell
(Thu Aug 07 2003 - 00:40:06 PDT)
AMBER: (no subject)
Narang Manpreet Kaur
(Tue Aug 05 2003 - 06:55:57 PDT)
Re: AMBER: (no subject)
David A. Case
(Tue Aug 05 2003 - 12:32:56 PDT)
AMBER: parallelisation
gold gunaseelan
(Tue Aug 05 2003 - 06:55:31 PDT)
Re: AMBER: parallelisation
Jian Zhang
(Wed Aug 06 2003 - 05:39:22 PDT)
AMBER: zero free energy change for nonbond leg of electrst. decoupling
Alfonso Garcia Sosa
(Tue Aug 05 2003 - 07:03:59 PDT)
Re: AMBER: zero free energy change for nonbond leg of electrst. decoupling
David A. Case
(Tue Aug 05 2003 - 12:39:22 PDT)
Re: AMBER: zero free energy change for nonbond leg of electrst. decoupling
Alfonso Garcia Sosa
(Tue Aug 05 2003 - 14:12:10 PDT)
AMBER: compile problem?
Shuang Ding
(Tue Aug 05 2003 - 13:51:25 PDT)
AMBER: Comparing PE of different conformations
Pratul K. Agarwal
(Wed Aug 06 2003 - 09:14:03 PDT)
Re: AMBER: Comparing PE of different conformations
Carlos Simmerling
(Wed Aug 06 2003 - 09:33:42 PDT)
Re: AMBER: Comparing PE of different conformations
Pratul K. Agarwal
(Wed Aug 06 2003 - 09:40:16 PDT)
Re: AMBER: Comparing PE of different conformations
Carlos Simmerling
(Wed Aug 06 2003 - 09:45:53 PDT)
Re: AMBER: Comparing PE of different conformations
Pratul K. Agarwal
(Thu Aug 07 2003 - 11:21:07 PDT)
Re: AMBER: Comparing PE of different conformations
Carlos Simmerling
(Thu Aug 07 2003 - 12:57:11 PDT)
AMBER: problem regarding surface
Vikas Varshney
(Wed Aug 06 2003 - 10:00:09 PDT)
AMBER: anal - memory problem
sd233.georgetown.edu
(Wed Aug 06 2003 - 10:02:44 PDT)
Re: AMBER: anal - memory problem
David A. Case
(Wed Aug 06 2003 - 12:00:32 PDT)
AMBER: SHAKE Problem
Richard Smith
(Wed Aug 06 2003 - 13:02:30 PDT)
Re: AMBER: SHAKE Problem
Xavier Periole
(Wed Aug 06 2003 - 13:26:05 PDT)
Re: AMBER: SHAKE Problem
David A. Case
(Wed Aug 06 2003 - 14:52:21 PDT)
RE: AMBER: SHAKE Problem
Richard Smith
(Thu Aug 07 2003 - 07:42:56 PDT)
AMBER: Re: dynamics of isolated system (fwd)
David A. Case
(Wed Aug 06 2003 - 14:43:29 PDT)
AMBER: references about AMBER MD simulations
sd233.georgetown.edu
(Wed Aug 06 2003 - 22:23:35 PDT)
Re: AMBER: references about AMBER MD simulations
David A. Case
(Wed Aug 06 2003 - 23:21:05 PDT)
Re: AMBER: references about AMBER MD simulations
sd233.georgetown.edu
(Thu Aug 07 2003 - 08:04:39 PDT)
AMBER: about the npscal, box size changes and rms
Haizhen Zhong
(Thu Aug 07 2003 - 07:05:08 PDT)
AMBER: one more line about the npscal, box size changes and rms
Haizhen Zhong
(Thu Aug 07 2003 - 07:58:31 PDT)
Re: AMBER: one more line about the npscal, box size changes and rms
Andy Purkiss
(Thu Aug 07 2003 - 08:30:25 PDT)
a bug? Re: AMBER: one more line about the npscal, box size changes and rms
Dr. Yong Duan
(Thu Aug 07 2003 - 08:49:10 PDT)
Re: a bug? Re: AMBER: one more line about the npscal, box size changes and rms
Haizhen Zhong
(Thu Aug 07 2003 - 10:54:17 PDT)
Re: a bug? Re: AMBER: one more line about the npscal, box size changes and rms
David A. Case
(Thu Aug 07 2003 - 11:35:46 PDT)
AMBER: more than 100,000 atoms ?
David Smith
(Thu Aug 07 2003 - 12:44:23 PDT)
Re: AMBER: more than 100,000 atoms ?
Robert Duke
(Thu Aug 07 2003 - 13:33:36 PDT)
Re: AMBER: more than 100,000 atoms ?
David Smith
(Fri Aug 08 2003 - 08:17:39 PDT)
Re: AMBER: more than 100,000 atoms ?
darden
(Thu Aug 07 2003 - 14:23:25 PDT)
RE: AMBER: more than 100,000 atoms ?
Kristina Furse
(Fri Aug 08 2003 - 11:14:10 PDT)
RE: a bug? Re: AMBER: one more line about the npscal, box size changes and rms
Yong Duan
(Thu Aug 07 2003 - 11:49:39 PDT)
AMBER: 2D periodic box
Vikas Varshney
(Thu Aug 07 2003 - 07:50:20 PDT)
Re: AMBER: 2D periodic box
David A. Case
(Thu Aug 07 2003 - 09:28:09 PDT)
Re: AMBER: 2D periodic box
Teletchéa Stéphane
(Thu Aug 07 2003 - 09:52:01 PDT)
Re: AMBER: 2D periodic box
Ioana Cozmuta
(Thu Aug 07 2003 - 10:00:22 PDT)
Re: AMBER: PMEMD and sander from AMBER6 performances
Teletchéa Stéphane
(Thu Aug 07 2003 - 09:55:03 PDT)
Re: AMBER: PMEMD and sander from AMBER6 performances
Robert Duke
(Thu Aug 07 2003 - 12:01:39 PDT)
AMBER: mpi in mm-pbsa
Shuang Ding
(Thu Aug 07 2003 - 10:57:03 PDT)
Re: AMBER: mpi in mm-pbsa
Holger Gohlke
(Thu Aug 07 2003 - 12:22:53 PDT)
Re: AMBER: mpi in mm-pbsa
Shuang Ding
(Thu Aug 07 2003 - 13:14:53 PDT)
AMBER: import pdb file in xleap
Mi-Kyung Seo
(Thu Aug 07 2003 - 12:07:17 PDT)
Re: AMBER: import pdb file in xleap
Vikas Varshney
(Thu Aug 07 2003 - 12:21:32 PDT)
Re: AMBER: import pdb file in xleap
Scott Brozell
(Thu Aug 07 2003 - 16:25:18 PDT)
Re: AMBER: import pdb file in xleap
David A. Case
(Thu Aug 07 2003 - 14:30:51 PDT)
AMBER: PMEMD and EAMBER
Kristina Furse
(Thu Aug 07 2003 - 13:32:45 PDT)
Re: AMBER: PMEMD and EAMBER
Robert Duke
(Thu Aug 07 2003 - 14:06:11 PDT)
RE: AMBER: PMEMD and EAMBER
Kristina Furse
(Fri Aug 08 2003 - 11:33:28 PDT)
Re: Fw: AMBER: PMEMD and EAMBER
Robert Duke
(Mon Aug 11 2003 - 06:49:36 PDT)
AMBER: About the limitation of characters on one line in carnal input fi le
Ming Lei
(Thu Aug 07 2003 - 14:16:26 PDT)
Re: AMBER: About the limitation of characters on one line in carnal input fi le
Bill Ross
(Thu Aug 07 2003 - 14:31:39 PDT)
Re: AMBER: About the limitation of characters on one line in carnal input fi le
Bill Ross
(Thu Aug 07 2003 - 15:01:40 PDT)
AMBER: Insight pdb file in xleap
Mi-Kyung Seo
(Thu Aug 07 2003 - 16:09:47 PDT)
Re: AMBER: Insight pdb file in xleap
Rhonda Torres
(Thu Aug 07 2003 - 16:29:47 PDT)
RE: AMBER: Insight pdb file in xleap
Yong Duan
(Thu Aug 07 2003 - 16:35:03 PDT)
AMBER: Insight pdb file in xleap
Wayne Dawson
(Thu Aug 07 2003 - 19:33:26 PDT)
Re: AMBER: Insight pdb file in xleap
Gaurav Sahni
(Thu Aug 07 2003 - 23:25:42 PDT)
AMBER: saveamberprep in xLeap
Mi-Kyung Seo
(Thu Aug 07 2003 - 20:38:24 PDT)
Re: AMBER: saveamberprep in xLeap
David A. Case
(Fri Aug 08 2003 - 09:38:34 PDT)
AMBER: derive corresponding torsional parameters
yuann
(Fri Aug 08 2003 - 03:25:31 PDT)
Re: AMBER: derive corresponding torsional parameters
David Smith
(Fri Aug 08 2003 - 06:39:57 PDT)
Re[2]: AMBER: derive corresponding torsional parameters
sychen
(Fri Aug 08 2003 - 08:43:43 PDT)
Re: Re[2]: AMBER: derive corresponding torsional parameters
David Smith
(Fri Aug 08 2003 - 09:20:32 PDT)
AMBER: Reference for Amber7 heme parameters
Ross Walker
(Fri Aug 08 2003 - 04:41:30 PDT)
Re: AMBER: Reference for Amber7 heme parameters
David A. Case
(Fri Aug 08 2003 - 08:23:46 PDT)
AMBER: water model
tianxiao yang
(Fri Aug 08 2003 - 08:10:04 PDT)
AMBER: saveamberprep and saveoff in xLeap
Mi-Kyung Seo
(Fri Aug 08 2003 - 10:39:37 PDT)
AMBER: PMEMD NMR Restraints fix
Robert Duke
(Fri Aug 08 2003 - 15:13:08 PDT)
AMBER: MD simulation with ATP and MG
Thomas Steinbrecher
(Mon Aug 11 2003 - 02:45:08 PDT)
Re: AMBER: MD simulation with ATP and MG
Heather A.Carlson
(Mon Aug 11 2003 - 05:11:27 PDT)
AMBER: Takanori Kanazawa is out of the office.
takanori.kanazawa.pharma.novartis.com
(Mon Aug 11 2003 - 03:28:02 PDT)
AMBER: Takanori Kanazawa is out of the office.
takanori.kanazawa.pharma.novartis.com
(Mon Aug 11 2003 - 04:27:56 PDT)
AMBER: Takanori Kanazawa is out of the office.
takanori.kanazawa.pharma.novartis.com
(Mon Aug 11 2003 - 05:28:55 PDT)
AMBER: Takanori Kanazawa is out of the office.
takanori.kanazawa.pharma.novartis.com
(Mon Aug 11 2003 - 06:29:55 PDT)
AMBER: Takanori Kanazawa is out of the office.
takanori.kanazawa.pharma.novartis.com
(Mon Aug 11 2003 - 07:29:55 PDT)
AMBER: machine dependent?
Shuang Ding
(Mon Aug 11 2003 - 11:39:10 PDT)
Re: AMBER: machine dependent?
David A. Case
(Mon Aug 11 2003 - 13:46:14 PDT)
Re: AMBER: machine dependent?
Shuang Ding
(Mon Aug 11 2003 - 15:01:38 PDT)
Re: AMBER: machine dependent?
Michael Crowley
(Tue Aug 12 2003 - 07:24:58 PDT)
AMBER: secondary structure
Yuguang Mu
(Wed Aug 13 2003 - 05:37:08 PDT)
Re: AMBER: secondary structure
Holger Gohlke
(Wed Aug 13 2003 - 07:55:22 PDT)
Re: AMBER: machine dependent?
Shuang Ding
(Tue Aug 12 2003 - 11:48:00 PDT)
AMBER: GLYCAM
Herbert Georg
(Mon Aug 11 2003 - 13:57:37 PDT)
AMBER: How to develop parameters for metallic atoms
Gustavo A. Carri
(Mon Aug 11 2003 - 14:11:19 PDT)
AMBER: "irstrnt=1"in input file for RESP
Mi-Kyung Seo
(Mon Aug 11 2003 - 15:26:30 PDT)
Instantaneously Dig Up Free Money!
Spomer Hooker
(Tue Aug 12 2003 - 09:27:34 PDT)
AMBER: question to calculate diffusion coefficient under periodic boundary conditions.
Margaret S. Cheung
(Tue Aug 12 2003 - 11:56:47 PDT)
Re: AMBER: question to calculate diffusion coefficient under periodic boundary conditions.
David A. Case
(Tue Aug 12 2003 - 12:23:55 PDT)
Re: AMBER: question to calculate diffusion coefficient under periodic boundary conditions.
Margaret S. Cheung
(Tue Aug 12 2003 - 12:46:24 PDT)
Re: AMBER: question to calculate diffusion coefficient under periodic boundary conditions.
Thomas E. Cheatham, III
(Tue Aug 12 2003 - 12:32:36 PDT)
Re: AMBER: question to calculate diffusion coefficient under periodic boundary conditions.
Ioana Cozmuta
(Sun Aug 17 2003 - 20:08:00 PDT)
AMBER: constant energy simulation
Lishan Yao
(Tue Aug 12 2003 - 12:38:49 PDT)
Re: AMBER: constant energy simulation
Xavier Periole
(Tue Aug 12 2003 - 12:51:24 PDT)
Re: AMBER: constant energy simulation
Lishan Yao
(Tue Aug 12 2003 - 15:25:37 PDT)
Re: AMBER: constant energy simulation
Xavier Periole
(Tue Aug 12 2003 - 15:39:29 PDT)
Re: AMBER: constant energy simulation
Lishan Yao
(Wed Aug 13 2003 - 06:00:20 PDT)
Re: AMBER: constant energy simulation
Andreas Svrcek-Seiler
(Wed Aug 13 2003 - 06:50:32 PDT)
Re: AMBER: constant energy simulation
Lishan Yao
(Wed Aug 13 2003 - 08:07:29 PDT)
Re: AMBER: constant energy simulation
David A. Case
(Wed Aug 13 2003 - 08:46:52 PDT)
Re: AMBER: constant energy simulation
Lishan Yao
(Wed Aug 13 2003 - 09:09:14 PDT)
Re: AMBER: constant energy simulation
David A. Case
(Wed Aug 13 2003 - 15:52:56 PDT)
Re: AMBER: constant energy simulation
Lishan Yao
(Thu Aug 14 2003 - 08:53:13 PDT)
AMBER: Antechamber functionality, MOL2 files
bigbrainstorm
(Tue Aug 12 2003 - 19:50:40 PDT)
Re: AMBER: Antechamber functionality, MOL2 files
Junmei Wang
(Wed Aug 13 2003 - 08:06:47 PDT)
Re: AMBER: Antechamber functionality, MOL2 files
bigbrainstorm
(Wed Aug 13 2003 - 09:20:09 PDT)
Re: AMBER: Antechamber functionality, MOL2 files
Junmei Wang
(Wed Aug 13 2003 - 09:28:03 PDT)
AMBER: amber-on-cheetah-question
Endres, Robert G.
(Wed Aug 13 2003 - 12:20:10 PDT)
AMBER: ANAL component
sd233.georgetown.edu
(Wed Aug 13 2003 - 14:36:56 PDT)
Re: AMBER: ANAL component
David A. Case
(Wed Aug 13 2003 - 15:45:36 PDT)
AMBER: Atom type in prepin file
Yong-Liang Zhu
(Wed Aug 13 2003 - 15:21:28 PDT)
Re: AMBER: Atom type in prepin file
Rhonda Torres
(Wed Aug 13 2003 - 15:38:26 PDT)
AMBER: complete pdb structure
Mi-Kyung Seo
(Wed Aug 13 2003 - 15:41:52 PDT)
Re: AMBER: complete pdb structure
David A. Case
(Wed Aug 13 2003 - 22:30:08 PDT)
RE: AMBER: Atom type in prepin file - new problem
Yong-Liang Zhu
(Wed Aug 13 2003 - 16:05:01 PDT)
RE: AMBER: Atom type in prepin file - new problem
John Bushnell
(Wed Aug 13 2003 - 17:01:21 PDT)
AMBER: modelling a Ca binding site
Karsten Suhre
(Thu Aug 14 2003 - 02:36:53 PDT)
Re: AMBER: modelling a Ca binding site
Xavier Periole
(Thu Aug 14 2003 - 10:07:26 PDT)
Re: AMBER: modelling a Ca binding site
Karsten Suhre
(Fri Aug 15 2003 - 02:44:09 PDT)
AMBER: simulating a crystal using the unit cell
Sarah Wittkopp
(Thu Aug 14 2003 - 04:09:07 PDT)
Re: AMBER: simulating a crystal using the unit cell
David A. Case
(Thu Aug 14 2003 - 08:40:42 PDT)
AMBER: Problems with extra points on parralellized linux and sgi machine
Sarah Wittkopp
(Fri Aug 15 2003 - 00:07:11 PDT)
Re: AMBER: Problems with extra points on parralellized linux and sgi machine
David A. Case
(Fri Aug 15 2003 - 09:17:15 PDT)
Re: AMBER: Problems with extra points on parralellized linux and sgi machine
Sarah Wittkopp
(Mon Aug 18 2003 - 00:33:36 PDT)
Re: AMBER: Problems with extra points on parralellized linux and sgi machine
David A. Case
(Mon Aug 18 2003 - 08:08:57 PDT)
Re: AMBER: simulating a crystal using the unit cell
Joseph Nachman
(Thu Aug 14 2003 - 09:01:34 PDT)
AMBER: minimization error
Venkata S Koppuravuri
(Thu Aug 14 2003 - 11:23:39 PDT)
Re: AMBER: minimization error
Xavier Periole
(Thu Aug 14 2003 - 11:38:39 PDT)
Re: AMBER: minimization error
David A. Case
(Thu Aug 14 2003 - 11:41:43 PDT)
RE: AMBER: minimization error
Yong Duan
(Thu Aug 14 2003 - 13:56:54 PDT)
AMBER: How to add new atom type.
Yong-Liang Zhu
(Thu Aug 14 2003 - 12:49:49 PDT)
AMBER: Hydrogen bond plot from carnal
Layi Adekoya
(Fri Aug 15 2003 - 03:16:02 PDT)
AMBER: Gibbs pmf calculation
Lishan Yao
(Fri Aug 15 2003 - 08:35:51 PDT)
Re: AMBER: Gibbs pmf calculation
David A. Case
(Fri Aug 15 2003 - 09:51:07 PDT)
AMBER: protonation states of small molecules
Lee, Matthew
(Fri Aug 15 2003 - 11:33:40 PDT)
AMBER: NTX 5 or 7 after equilibration in constant pressure?
Majid moghaddam
(Sat Aug 16 2003 - 00:08:38 PDT)
Re: AMBER: NTX 5 or 7 after equilibration in constant pressure?
David A. Case
(Sat Aug 16 2003 - 17:04:18 PDT)
AMBER: Is NTC=2 correct for minimization when hydrogens are added?
Majid moghaddam
(Sat Aug 16 2003 - 01:00:04 PDT)
Re: AMBER: Is NTC=2 correct for minimization when hydrogens are added?
Alexey Onufriev
(Sat Aug 16 2003 - 09:37:35 PDT)
AMBER: minimum image convention mystery
Martin Mucha
(Sat Aug 16 2003 - 13:42:37 PDT)
Re: AMBER: minimum image convention mystery
David A. Case
(Sat Aug 16 2003 - 17:02:03 PDT)
AMBER: large changes in xyz coordinates
Sivakolundu, Sivashankar
(Sat Aug 16 2003 - 18:06:14 PDT)
Re: AMBER: large changes in xyz coordinates
David A. Case
(Sat Aug 16 2003 - 21:07:25 PDT)
RE: AMBER: large changes in xyz coordinates
Sivakolundu, Sivashankar
(Mon Aug 18 2003 - 10:51:49 PDT)
RE: AMBER: large changes in xyz coordinates
Kristina Furse
(Mon Aug 18 2003 - 11:26:27 PDT)
RE: AMBER: large changes in xyz coordinates
james tomomi macdonald
(Mon Aug 18 2003 - 11:35:18 PDT)
AMBER: AMBER 7_make install
Krishna Bisetty
(Mon Aug 18 2003 - 00:36:37 PDT)
Re: AMBER: AMBER 7_make install
David A. Case
(Mon Aug 18 2003 - 08:16:20 PDT)
AMBER: Hydrogen bond plot from carnal
Layi Adekoya
(Mon Aug 18 2003 - 00:51:51 PDT)
AMBER: united atom weiner force field
sohail qamar
(Mon Aug 18 2003 - 03:46:18 PDT)
Re: AMBER: united atom weiner force field
David A. Case
(Mon Aug 18 2003 - 08:21:03 PDT)
AMBER: MM-GB/PBSA:Main-chain/side-chain decomposition in ligands
Martin Lepsik
(Mon Aug 18 2003 - 06:12:51 PDT)
Re: AMBER: MM-GB/PBSA:Main-chain/side-chain decomposition in ligands
Holger Gohlke
(Mon Aug 18 2003 - 08:50:49 PDT)
Re: AMBER: charge method of antechamber(it's ok)
Helios Chen
(Mon Aug 18 2003 - 06:15:28 PDT)
Re: AMBER: charge method of antechamber(it's ok)
Junmei Wang
(Mon Aug 18 2003 - 07:26:41 PDT)
AMBER: pmemd
james tomomi macdonald
(Mon Aug 18 2003 - 08:18:47 PDT)
Re: AMBER: pmemd
Robert Duke
(Mon Aug 18 2003 - 08:45:47 PDT)
Re: AMBER: pmemd
james tomomi macdonald
(Mon Aug 18 2003 - 09:05:20 PDT)
Re: AMBER: pmemd
Robert Duke
(Mon Aug 18 2003 - 09:51:16 PDT)
Re: AMBER: pmemd
james tomomi macdonald
(Mon Aug 18 2003 - 12:52:32 PDT)
Re: AMBER: united atom weiner force field
Bill Ross
(Mon Aug 18 2003 - 09:12:49 PDT)
AMBER: tleap under amber6
Qiang Lu
(Mon Aug 18 2003 - 10:32:05 PDT)
Re: AMBER: tleap under amber6
David A. Case
(Mon Aug 18 2003 - 11:48:19 PDT)
AMBER: nmanal in amber7
Qiang Lu
(Mon Aug 18 2003 - 10:41:42 PDT)
Re: AMBER: nmanal in amber7
David A. Case
(Mon Aug 18 2003 - 11:44:20 PDT)
Re[2]: AMBER: nmanal in amber7
Qiang Lu
(Mon Aug 18 2003 - 12:17:30 PDT)
Re: AMBER: nmanal in amber7
David A. Case
(Mon Aug 18 2003 - 12:54:04 PDT)
AMBER: ptraj problem
Lishan Yao
(Mon Aug 18 2003 - 11:22:43 PDT)
Re: AMBER: ptraj problem
Thomas E. Cheatham, III
(Wed Aug 20 2003 - 12:00:57 PDT)
Re: AMBER: ptraj problem
Lishan Yao
(Mon Aug 25 2003 - 06:23:10 PDT)
Returned mail
Norton_AntiVirus_Gateways.cemi.rssi.ru
(Mon Aug 18 2003 - 13:41:55 PDT)
AMBER: overlap problem
Ioana Cozmuta
(Mon Aug 18 2003 - 14:26:57 PDT)
Re: AMBER: overlap problem
Xavier Periole
(Tue Aug 19 2003 - 09:23:45 PDT)
AMBER: nmanal's error message
Qiang Lu
(Mon Aug 18 2003 - 15:23:20 PDT)
Re: AMBER: nmanal's error message
David Case
(Mon Aug 18 2003 - 16:24:11 PDT)
Re[2]: AMBER: nmanal's error message
Qiang Lu
(Mon Aug 18 2003 - 17:10:29 PDT)
AMBER: prepin file
Helios Chen
(Mon Aug 18 2003 - 23:53:27 PDT)
Re: AMBER: prepin file
David A. Case
(Tue Aug 19 2003 - 08:45:30 PDT)
AMBER: temperature does not reach to temp0
Majid moghaddam
(Tue Aug 19 2003 - 05:32:43 PDT)
Re: AMBER: temperature does not reach to temp0
David A. Case
(Tue Aug 19 2003 - 08:47:15 PDT)
AMBER: minimization termination
sd233.georgetown.edu
(Tue Aug 19 2003 - 10:40:53 PDT)
AMBER: ptraj problem
Lishan Yao
(Tue Aug 19 2003 - 14:08:02 PDT)
Re: AMBER: ptraj problem
Bill Ross
(Mon Aug 25 2003 - 12:14:23 PDT)
AMBER: nmanal's rvec file
Qiang Lu
(Tue Aug 19 2003 - 16:19:27 PDT)
Re: AMBER: nmanal's rvec file
David A. Case
(Tue Aug 19 2003 - 19:00:19 PDT)
AMBER: PARMSET problem
Yichen Cao
(Wed Aug 20 2003 - 10:07:29 PDT)
Re: AMBER: PARMSET problem
Junmei Wang
(Wed Aug 20 2003 - 11:06:00 PDT)
AMBER: PMEMD 3.01 Update available
Robert Duke
(Wed Aug 20 2003 - 11:36:56 PDT)
AMBER: antechamber problem
Qiang Lu
(Wed Aug 20 2003 - 11:56:14 PDT)
Re: AMBER: antechamber problem
David A. Case
(Wed Aug 20 2003 - 15:07:30 PDT)
Re[2]: AMBER: antechamber problem
Qiang Lu
(Wed Aug 20 2003 - 15:17:30 PDT)
Re[2]: AMBER: antechamber problem
Natasja Brooijmans
(Wed Aug 20 2003 - 15:26:58 PDT)
Re: Re[2]: AMBER: antechamber problem
Junmei Wang
(Thu Aug 21 2003 - 13:16:02 PDT)
Re: Re[2]: AMBER: antechamber problem
David A. Case
(Thu Aug 21 2003 - 16:34:17 PDT)
Re: Re[2]: AMBER: antechamber problem
Junmei Wang
(Fri Aug 22 2003 - 08:03:23 PDT)
AMBER: problems with pmemd
james tomomi macdonald
(Fri Aug 22 2003 - 08:37:34 PDT)
Re: AMBER: problems with pmemd
Robert Duke
(Fri Aug 22 2003 - 09:45:47 PDT)
AMBER: gibbs pmf calculation
Lishan Yao
(Wed Aug 20 2003 - 12:24:29 PDT)
Re: AMBER: gibbs pmf calculation
David A. Case
(Wed Aug 20 2003 - 15:13:23 PDT)
Re: AMBER: gibbs pmf calculation
Lishan Yao
(Mon Aug 25 2003 - 06:16:03 PDT)
Re: AMBER: gibbs pmf calculation
David A. Case
(Mon Aug 25 2003 - 08:25:27 PDT)
Re: AMBER: gibbs pmf calculation
Lishan Yao
(Mon Aug 25 2003 - 14:06:29 PDT)
Re: AMBER: gibbs pmf calculation
David A. Case
(Mon Aug 25 2003 - 16:07:16 PDT)
Re: AMBER: gibbs pmf calculation
Lishan Yao
(Wed Aug 27 2003 - 08:34:02 PDT)
AMBER: RESP calculation
Yuhui Cheng
(Wed Aug 27 2003 - 19:04:57 PDT)
AMBER: NTT
Herbert Georg
(Thu Aug 21 2003 - 09:31:06 PDT)
Re: AMBER: NTT
Herbert Georg
(Thu Aug 21 2003 - 12:48:17 PDT)
AMBER: The FCAP parameter in amber7
Thomas Steinbrecher
(Fri Aug 22 2003 - 02:21:35 PDT)
Re: AMBER: The FCAP parameter in amber7
David A. Case
(Mon Aug 25 2003 - 16:59:45 PDT)
AMBER: PMEMD BUG ALERT!!!
Robert Duke
(Fri Aug 22 2003 - 13:50:02 PDT)
AMBER: Spartan and AMBER7
Peter Oelschlaeger
(Fri Aug 22 2003 - 19:52:21 PDT)
AMBER: Questions on Phi, Psi angles produced by pmemd/sander7
Chen, Ya
(Fri Aug 22 2003 - 21:47:21 PDT)
Re: AMBER: Questions on Phi, Psi angles produced by pmemd/sander7
Robert Duke
(Sat Aug 23 2003 - 05:41:49 PDT)
Re: AMBER: Questions on Phi, Psi angles produced by pmemd/sander7
Robert Duke
(Sat Aug 23 2003 - 07:41:42 PDT)
Fw: AMBER: Questions on Phi, Psi angles produced by pmemd/sander7
Robert Duke
(Sat Aug 23 2003 - 20:44:06 PDT)
Re: AMBER: Questions on Phi, Psi angles produced by pmemd/sander7
Robert Duke
(Mon Aug 25 2003 - 14:33:38 PDT)
AMBER: temperature problem
Lishan Yao
(Mon Aug 25 2003 - 06:37:01 PDT)
AMBER: CARNAL
Wen Li
(Mon Aug 25 2003 - 07:30:19 PDT)
RE: AMBER: CARNAL
Ming Lei
(Mon Aug 25 2003 - 12:27:42 PDT)
RE: AMBER: CARNAL
Bill Ross
(Mon Aug 25 2003 - 12:40:29 PDT)
RE: AMBER: CARNAL
Ming Lei
(Mon Aug 25 2003 - 13:12:50 PDT)
RE: AMBER: CARNAL
Bill Ross
(Mon Aug 25 2003 - 13:45:13 PDT)
Re: AMBER: CARNAL
Bill Ross
(Mon Aug 25 2003 - 12:04:56 PDT)
AMBER: Re: apparent PMEMD bug -- NTWPRT > 0 & IWRAP = 1
Robert Duke
(Mon Aug 25 2003 - 12:20:48 PDT)
AMBER: Apparent PMEMD bug -- NTWPRT > 0 & IWRAP = 1
Robert Duke
(Mon Aug 25 2003 - 13:41:08 PDT)
AMBER: Antechamber formal charges with Gasteiger method
Lee, Matthew
(Tue Aug 26 2003 - 11:07:14 PDT)
Re: AMBER: Antechamber formal charges with Gasteiger method
Junmei Wang
(Tue Aug 26 2003 - 12:55:14 PDT)
AMBER: mpprun: exec of '/usr/local/bin/sander7.0' failed: Not enough space
zhaoxc.puccini.che.pitt.edu
(Tue Aug 26 2003 - 16:17:00 PDT)
Re: AMBER: mpprun: exec of '/usr/local/bin/sander7.0' failed: Not enough space
David A. Case
(Tue Aug 26 2003 - 18:32:20 PDT)
Re: AMBER: mpprun: exec of '/usr/local/bin/sander7.0' failed: Not enough space
Robert Duke
(Tue Aug 26 2003 - 18:53:06 PDT)
AMBER: Antechamber Problem
Yuhui Cheng
(Wed Aug 27 2003 - 09:31:43 PDT)
Re: AMBER: Antechamber Problem
Junmei Wang
(Thu Aug 28 2003 - 10:16:24 PDT)
AMBER: xleap memory issue
Terry Downing
(Tue Aug 26 2003 - 17:30:06 PDT)
Re: AMBER: xleap memory issue
David A. Case
(Tue Aug 26 2003 - 18:25:29 PDT)
Re: AMBER: xleap memory issue
Bill Ross
(Tue Aug 26 2003 - 17:52:40 PDT)
AMBER: LEaP not compiling
Niko Jukarainen
(Wed Aug 27 2003 - 07:50:01 PDT)
Re: AMBER: LEaP not compiling
David A. Case
(Wed Aug 27 2003 - 08:42:49 PDT)
RE: AMBER: LEaP not compiling
Niko Jukarainen
(Wed Aug 27 2003 - 08:58:52 PDT)
RE: AMBER: LEaP not compiling
John Bushnell
(Wed Aug 27 2003 - 14:56:32 PDT)
RE: AMBER: LEaP not compiling
Niko Jukarainen
(Wed Aug 27 2003 - 21:58:24 PDT)
AMBER: target MD simulation
Lishan Yao
(Wed Aug 27 2003 - 11:01:46 PDT)
Re: AMBER: target MD simulation
Carlos Simmerling
(Wed Aug 27 2003 - 12:59:09 PDT)
Re: AMBER: target MD simulation
David A. Case
(Wed Aug 27 2003 - 13:39:31 PDT)
AMBER: PMF calculation with gibbs
Xiao Jian Tan
(Wed Aug 27 2003 - 15:34:16 PDT)
AMBER: "ATTN, need revision"
atobak.eden.rutgers.edu
(Thu Aug 28 2003 - 09:31:05 PDT)
Re: AMBER: "ATTN, need revision"
Junmei Wang
(Thu Aug 28 2003 - 10:06:46 PDT)
AMBER: forces estimation
Ioana Cozmuta
(Thu Aug 28 2003 - 11:54:52 PDT)
AMBER: what can't I use ibelly?
nie beining
(Thu Aug 28 2003 - 12:30:23 PDT)
Re: AMBER: what can't I use ibelly?
David A. Case
(Thu Aug 28 2003 - 12:40:55 PDT)
AMBER: Could you please give me an example? Thanks!
nie beining
(Thu Aug 28 2003 - 13:04:00 PDT)
AMBER: Fxnal form of NMR-style restraints
Kristina Furse
(Thu Aug 28 2003 - 14:41:56 PDT)
Re: AMBER: Fxnal form of NMR-style restraints
Holger Gohlke
(Thu Aug 28 2003 - 15:41:04 PDT)
AMBER: usability of mm_pbsa with ligand - membrane protein - complex
Frank Boeckler
(Thu Aug 28 2003 - 15:20:09 PDT)
Re: AMBER: usability of mm_pbsa with ligand - membrane protein - complex
Holger Gohlke
(Thu Aug 28 2003 - 16:01:11 PDT)
AMBER: AmberFFC v1.3 released
FyD
(Fri Aug 29 2003 - 09:35:12 PDT)
AMBER: sander minimization
atobak.eden.rutgers.edu
(Fri Aug 29 2003 - 13:39:58 PDT)
Re: AMBER: sander minimization
Qiang Lu
(Fri Aug 29 2003 - 14:13:53 PDT)
Re: AMBER: sander minimization
David A. Case
(Fri Aug 29 2003 - 14:32:55 PDT)
Last message date
:
Fri Aug 29 2003 - 22:53:01 PDT
Archived on
: Mon Mar 15 2010 - 05:58:06 PDT
304 messages
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