AMBER Archive (2002) - Oct 2002 By Date

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Starting: Tue Oct 01 2002 - 04:40:07 CDT
Ending: Thu Oct 31 2002 - 21:12:51 CST

Re: write problem on IBM-AIX Nicolas Grima (Tue Oct 01 2002 - 04:40:07 CDT)
Re: NON-BONDED INTERACTION David A. Case (Tue Oct 01 2002 - 10:28:00 CDT)
Re: Is H-bonding really there? Ioana Cozmuta (Tue Oct 01 2002 - 16:44:55 CDT)
Questions on crosslinking residues Nicholson, James D Mr ARO (Tue Oct 01 2002 - 16:59:19 CDT)
antechamber web page Ioana Cozmuta (Tue Oct 01 2002 - 17:33:36 CDT)
Re: antechamber web page David A. Case (Tue Oct 01 2002 - 18:00:33 CDT)
tutorial on plastocyanin Ioana Cozmuta (Wed Oct 02 2002 - 01:04:37 CDT)
restart without velocities Michal Otyepka (Wed Oct 02 2002 - 02:39:02 CDT)
Re: restart without velocities Sanjeev B.S. (Wed Oct 02 2002 - 02:44:57 CDT)
Re: tutorial on plastocyanin David A. Case (Wed Oct 02 2002 - 09:48:27 CDT)
RE: Sander multiprocessors running problem with MPI Ross Walker (Wed Oct 02 2002 - 12:52:27 CDT)
Sander multiprocessors running problem with MPI William Wei (Wed Oct 02 2002 - 13:09:49 CDT)
xleap XENVIRONMENT Mark C. Ballew (Wed Oct 02 2002 - 17:34:09 CDT)
Re: Questions on crosslinking residues David A. Case (Wed Oct 02 2002 - 18:34:47 CDT)
Re: xleap XENVIRONMENT David A. Case (Wed Oct 02 2002 - 18:55:31 CDT)
RE: Questions on crosslinking residues Nicholson, James D Mr ARO (Wed Oct 02 2002 - 20:03:47 CDT)
RESP gaussian job crashing Nicholson, James D Mr ARO (Wed Oct 02 2002 - 20:22:59 CDT)
Re: xleap XENVIRONMENT Lepsa (Thu Oct 03 2002 - 02:47:39 CDT)
regarding resp-doubts thenmalar rathinavelan (Thu Oct 03 2002 - 03:21:51 CDT)
about AMBER parallel edition Shimono Fumihiro (Thu Oct 03 2002 - 06:07:36 CDT)
atomicfluct Bimo Ario Tejo (Thu Oct 03 2002 - 06:40:47 CDT)
Re: about AMBER parallel edition Shimono Fumihiro (Thu Oct 03 2002 - 06:46:14 CDT)
Re: Questions on crosslinking residues M. L. Dodson (Thu Oct 03 2002 - 07:42:08 CDT)
Re: RESP gaussian job crashing James W. Caldwell (Thu Oct 03 2002 - 09:04:59 CDT)
Re: Questions on crosslinking residues David A. Case (Thu Oct 03 2002 - 10:04:18 CDT)
Re: regarding resp-doubts Wiktor Jurkowski (Thu Oct 03 2002 - 10:41:13 CDT)
Re: regarding resp-doubts Miguel de Federico (Thu Oct 03 2002 - 11:01:23 CDT)
Re: regarding resp-doubts David A. Case (Thu Oct 03 2002 - 11:10:48 CDT)
Re: regarding resp-doubts James W. Caldwell (Thu Oct 03 2002 - 11:35:26 CDT)
MM-GBSA and counterions Michael Ford (Thu Oct 03 2002 - 14:27:27 CDT)
Re: MM-GBSA and counterions David A. Case (Thu Oct 03 2002 - 15:43:35 CDT)
EGB = NaNQ Pratul Agarwal (Thu Oct 03 2002 - 16:05:55 CDT)
Re: xleap XENVIRONMENT Mark C. Ballew (Thu Oct 03 2002 - 16:09:25 CDT)
RE: RESP gaussian job crashing Nicholson, James D Mr ARO (Thu Oct 03 2002 - 16:57:46 CDT)
Re: RESP gaussian job crashing Carlos P. Sosa (Thu Oct 03 2002 - 17:39:59 CDT)
compiling SGI/mpi Ioana Cozmuta (Thu Oct 03 2002 - 20:16:38 CDT)
RE:SAMUEL METU sam_008_at_www.com (Thu Oct 03 2002 - 20:46:50 CDT)
RE:SAMUEL METU sam_008_at_www.com (Thu Oct 03 2002 - 20:46:51 CDT)
Re: compiling SGI/mpi David A. Case (Thu Oct 03 2002 - 20:50:11 CDT)
Re: compiling SGI/mpi Ioana Cozmuta (Thu Oct 03 2002 - 22:09:02 CDT)
RMSD calculation question Soonmin Jang (Fri Oct 04 2002 - 02:02:37 CDT)
Re: RESP gaussian job crashing David Smith (Fri Oct 04 2002 - 07:08:53 CDT)
Re: About the Memory allocation in MM_PBSA and SANDER Alan Leo (Fri Oct 04 2002 - 07:46:15 CDT)
Different numbers on different architectures. David Smith (Fri Oct 04 2002 - 08:33:24 CDT)
Re: compiling SGI/mpi David A. Case (Fri Oct 04 2002 - 10:07:23 CDT)
NTX / IREST inconsistency Bimo Ario Tejo (Fri Oct 04 2002 - 10:11:59 CDT)
Re: EGB = NaNQ Andreas Svrcek-Seiler (Fri Oct 04 2002 - 10:30:50 CDT)
Re: NTX / IREST inconsistency David A. Case (Fri Oct 04 2002 - 10:35:07 CDT)
Re: Different numbers on different architectures. David A. Case (Fri Oct 04 2002 - 11:26:07 CDT)
Re: EGB = NaNQ Pratul Agarwal (Fri Oct 04 2002 - 15:26:47 CDT)
(no subject) Ioana Cozmuta (Fri Oct 04 2002 - 19:12:44 CDT)
what are "end group interactions"? C. Klein (Mon Oct 07 2002 - 03:43:00 CDT)
How to generate PNA structure? A. Hungie (Mon Oct 07 2002 - 03:51:53 CDT)
xleap on a SGI Fuel Giulio Rastelli (Mon Oct 07 2002 - 09:50:39 CDT)
MACHINE file for Tru64 ES45 CUI, Guanglei (Mon Oct 07 2002 - 14:20:19 CDT)
geometry optimization/turning off Elec and Vdw terms Tom Bishop (Mon Oct 07 2002 - 15:17:52 CDT)
Re: geometry optimization/turning off Elec and Vdw terms Margaret Cheung (Mon Oct 07 2002 - 17:26:01 CDT)
AMBER6 on cluster Mako Furukawa (Mon Oct 07 2002 - 19:12:28 CDT)
Re: AMBER6 on cluster Mako Furukawa (Mon Oct 07 2002 - 19:43:31 CDT)
Re: xleap on a SGI Fuel David A. Case (Mon Oct 07 2002 - 21:50:33 CDT)
2D RMSd Luo Liu (Tue Oct 08 2002 - 03:32:34 CDT)
Re: MACHINE file for Tru64 ES45 Chuck Schneider (Tue Oct 08 2002 - 06:28:45 CDT)
Re: MACHINE file for Tru64 ES45 CUI, Guanglei (Tue Oct 08 2002 - 08:47:16 CDT)
do I need to mutate H1 atoms to HC in a "not really" perturbed part of a molecule ? hagop demirdjian (Tue Oct 08 2002 - 09:51:50 CDT)
crdgrow Ioana Cozmuta (Tue Oct 08 2002 - 12:19:23 CDT)
Re: crdgrow Sanjeev B.S. (Tue Oct 08 2002 - 12:24:09 CDT)
rdparm Ioana Cozmuta (Tue Oct 08 2002 - 12:33:41 CDT)
(no subject) kbyun_at_wesleyan.edu (Tue Oct 08 2002 - 13:10:53 CDT)
LINMIN FAILURE hung_at_atc.atccu.chula.ac.th (Tue Oct 08 2002 - 19:41:00 CDT)
Re: crdgrow David A. Case (Tue Oct 08 2002 - 20:17:45 CDT)
Re: LINMIN FAILURE David A. Case (Tue Oct 08 2002 - 20:33:07 CDT)
Re: rdparm Elsa de Sousa Henriques (Tue Oct 08 2002 - 21:40:58 CDT)
Re: reaction field energy of a ligand in MM-PBSA Lepsa (Wed Oct 09 2002 - 08:19:56 CDT)
Re: SHAKE problem Pratul Agarwal (Wed Oct 09 2002 - 08:39:55 CDT)
nmr and positional restraint in input Peter Varnai (Wed Oct 09 2002 - 12:44:03 CDT)
reaction field energy of a ligand in MM-PBSA Giulio Rastelli (Wed Oct 09 2002 - 13:04:10 CDT)
about dummy parameter of multiplicity sxzheng (Thu Oct 10 2002 - 02:55:15 CDT)
Re: nmr and positional restraint in input Christoph Brockmann (Thu Oct 10 2002 - 04:12:49 CDT)
MM-PBSA tutorial Giulio Rastelli (Thu Oct 10 2002 - 09:22:59 CDT)
trouble with snapshots GC option of MM_PBSA Michael Ford (Thu Oct 10 2002 - 09:23:24 CDT)
Re: trouble with snapshots GC option of MM_PBSA Michael Ford (Thu Oct 10 2002 - 09:31:05 CDT)
Re: trouble with snapshots GC option of MM_PBSA - Now no output for lig and rec Michael Ford (Thu Oct 10 2002 - 10:10:35 CDT)
solved: nmr and positional restraint in input Peter Varnai (Thu Oct 10 2002 - 10:26:27 CDT)
[Fwd: Re: trouble with snapshots GC option of MM_PBSA] Holger Gohlke (Thu Oct 10 2002 - 11:15:39 CDT)
IBELLY and NMROPT in sander Tom Bishop (Thu Oct 10 2002 - 11:54:43 CDT)
Dielectric constant for interior of proteins Pratul Agarwal (Thu Oct 10 2002 - 12:53:59 CDT)
Re: Dielectric constant for interior of proteins David A. Case (Thu Oct 10 2002 - 13:33:19 CDT)
Re: about dummy parameter of multiplicity David A. Case (Thu Oct 10 2002 - 13:37:40 CDT)
Re: MM-PBSA tutorial Holger Gohlke (Thu Oct 10 2002 - 13:57:41 CDT)
Re: Dielectric constant for interior of proteins Pratul Agarwal (Thu Oct 10 2002 - 14:25:51 CDT)
How to do 2dRMS in ptraj Ying Zhao (Thu Oct 10 2002 - 14:33:43 CDT)
question about antibodies Ioana Cozmuta (Thu Oct 10 2002 - 15:05:25 CDT)
Some error message on Leap Sichun Yang (Thu Oct 10 2002 - 15:15:43 CDT)
Re: Some error message on Leap Michael Ford (Thu Oct 10 2002 - 16:27:03 CDT)
Re: Some error message on Leap Ioana Cozmuta (Thu Oct 10 2002 - 17:22:51 CDT)
docking in amber? Sichun Yang (Thu Oct 10 2002 - 18:44:45 CDT)
problem in sander Ioana Cozmuta (Thu Oct 10 2002 - 21:11:06 CDT)
Re: problem in sander David A. Case (Fri Oct 11 2002 - 10:00:53 CDT)
volume of ucell too big!! sxzheng (Fri Oct 11 2002 - 10:06:52 CDT)
period boundary Shunzhou Wan (Fri Oct 11 2002 - 10:50:39 CDT)
DNA Tutorial: min_ntr.in Joel Konkle-Parker (Fri Oct 11 2002 - 17:28:47 CDT)
perturbation of gln to glu M. L. Dodson (Sun Oct 13 2002 - 19:02:00 CDT)
Re: MM-PBSA tutorial Lepsa (Mon Oct 14 2002 - 02:14:47 CDT)
MM-PBSA and Insight's version of Delphi Emma.Sigfridsson_at_astrazeneca.com (Mon Oct 14 2002 - 02:47:21 CDT)
pressure variation coupled with taup value Vlad Cojocaru (Mon Oct 14 2002 - 04:36:42 CDT)
loss of disulfide bonds Nicolas Le Novere (Mon Oct 14 2002 - 10:31:23 CDT)
Re: loss of disulfide bonds Holger Gohlke (Mon Oct 14 2002 - 10:51:01 CDT)
Re: loss of disulfide bonds David A. Case (Mon Oct 14 2002 - 11:04:30 CDT)
Re: loss of disulfide bonds Natasja Brooijmans (Mon Oct 14 2002 - 11:46:54 CDT)
Re: loss of disulfide bonds Carlos Simmerling (Mon Oct 14 2002 - 11:49:15 CDT)
Re: loss of disulfide bonds James W. Caldwell (Mon Oct 14 2002 - 12:28:15 CDT)
Re: loss of disulfide bonds Richard Henchman (Mon Oct 14 2002 - 12:44:30 CDT)
CH2Cl2 box Eric ARNOULT (Mon Oct 14 2002 - 12:51:21 CDT)
Re: loss of disulfide bonds David A. Case (Mon Oct 14 2002 - 13:10:50 CDT)
Potential bug in gbsa.h of sander-7 Vlad (Mon Oct 14 2002 - 19:35:58 CDT)
Compiler & Hardware requirement of AMBER7 ? yuann (Mon Oct 14 2002 - 23:08:12 CDT)
Re: Compiler & Hardware requirement of AMBER7 ? David Case (Tue Oct 15 2002 - 00:51:43 CDT)
Computational alchemy Aldo Jongejan (Tue Oct 15 2002 - 05:52:12 CDT)
new telescopes-Maksutov-Cassegrain, reflector, refractor wang lan (Tue Oct 15 2002 - 06:13:49 CDT)
new telescopes-Maksutov-Cassegrain, reflector, refractor wang lan (Tue Oct 15 2002 - 06:42:50 CDT)
Dummy torsions Aldo Jongejan (Tue Oct 15 2002 - 08:33:02 CDT)
Error in Antechamber program in ammber7 Narang Manpreet Kaur (Tue Oct 15 2002 - 09:49:52 CDT)
Re: Error in Antechamber program in ammber7 Lepsa (Tue Oct 15 2002 - 10:07:57 CDT)
Re: Dummy torsions David A. Case (Tue Oct 15 2002 - 10:25:41 CDT)
Re: Error in Antechamber program in ammber7 David A. Case (Tue Oct 15 2002 - 10:33:09 CDT)
Bug in reading binary restart file with BOX parameters Vlad (Tue Oct 15 2002 - 21:58:54 CDT)
Re: Error in Antechamber program in ammber7 Narang Manpreet Kaur (Wed Oct 16 2002 - 00:01:45 CDT)
dummy parameters Pierre Mignon (Wed Oct 16 2002 - 02:10:46 CDT)
How to specify the counterion positions using xleap? A.Madhumalar (Wed Oct 16 2002 - 07:54:41 CDT)
Re: Error in Antechamber program in ammber7 David A. Case (Wed Oct 16 2002 - 10:04:40 CDT)
Re: How to specify the counterion positions using xleap? David A. Case (Wed Oct 16 2002 - 10:09:21 CDT)
Can I use belly and ntr at the same time? sxzheng (Wed Oct 16 2002 - 10:21:10 CDT)
Re: Bug in reading binary restart file with BOX parameters David A. Case (Wed Oct 16 2002 - 10:27:51 CDT)
Re: How to specify the counterion positions using xleap? James W. Caldwell (Wed Oct 16 2002 - 10:28:06 CDT)
Re: Can I use belly and ntr at the same time? David A. Case (Wed Oct 16 2002 - 10:45:49 CDT)
Molecular Dynamic procedure... Andrei Leitão (Wed Oct 16 2002 - 10:48:10 CDT)
How to convert oldparmtop to newparmtop? A.Madhumalar (Wed Oct 16 2002 - 12:18:35 CDT)
error message Vlad Cojocaru (Wed Oct 16 2002 - 12:25:01 CDT)
more information about the previous email Vlad Cojocaru (Wed Oct 16 2002 - 12:26:43 CDT)
Re: error message Holger Gohlke (Wed Oct 16 2002 - 12:38:34 CDT)
Re: How to specify the counterion positions using xleap? Ioana Cozmuta (Wed Oct 16 2002 - 12:45:06 CDT)
Re: error message Natasja Brooijmans (Wed Oct 16 2002 - 12:48:41 CDT)
restraining atoms Ioana Cozmuta (Wed Oct 16 2002 - 12:56:10 CDT)
Re: error message Margaret Cheung (Wed Oct 16 2002 - 12:56:50 CDT)
Re: error message Andreas Svrcek-Seiler (Wed Oct 16 2002 - 12:58:18 CDT)
Re: How to convert oldparmtop to newparmtop? David A. Case (Wed Oct 16 2002 - 13:04:59 CDT)
IGB =4 with GAFF and bugfix24 incomplete? Tom Bishop (Wed Oct 16 2002 - 13:12:37 CDT)
syntax Ioana Cozmuta (Wed Oct 16 2002 - 13:14:54 CDT)
Re: confusing error messages David A. Case (Wed Oct 16 2002 - 13:42:15 CDT)
Re: IGB =4 with GAFF and bugfix24 incomplete? David A. Case (Wed Oct 16 2002 - 13:55:24 CDT)
Re: syntax David A. Case (Wed Oct 16 2002 - 13:57:44 CDT)
Re: error message Bill Ross (Wed Oct 16 2002 - 14:22:44 CDT)
Re: How to convert oldparmtop to newparmtop? Michael Ford (Wed Oct 16 2002 - 14:47:57 CDT)
Re: How to specify the counterion positions using xleap? M. L. Dodson (Wed Oct 16 2002 - 19:10:22 CDT)
Re: restraining atoms Lepsa (Thu Oct 17 2002 - 01:56:17 CDT)
Sir, Venkanna Belde (Thu Oct 17 2002 - 04:33:18 CDT)
Imaging & fitting in carnal Sanjeev B.S. (Thu Oct 17 2002 - 06:01:55 CDT)
Truncated Octahedron Box giudice (Thu Oct 17 2002 - 08:06:28 CDT)
a leap question Vlad Cojocaru (Thu Oct 17 2002 - 08:20:23 CDT)
Re: a leap question CUI, Guanglei (Thu Oct 17 2002 - 08:43:24 CDT)
Re: a leap question David A. Case (Thu Oct 17 2002 - 10:35:01 CDT)
dummy torsional parameters again. X. Tan (Thu Oct 17 2002 - 11:52:05 CDT)
Re: How to convert oldparmtop to newparmtop? A.Madhumalar (Thu Oct 17 2002 - 12:05:29 CDT)
sander6 running and crashing at PSC? CUI, Guanglei (Thu Oct 17 2002 - 12:17:40 CDT)
Re: restraining atoms Ioana Cozmuta (Thu Oct 17 2002 - 12:54:37 CDT)
Re: dummy torsional parameters again. David A. Case (Thu Oct 17 2002 - 12:58:38 CDT)
Solvent exposed surface area over a trajectory Rebecca Perlow (Thu Oct 17 2002 - 13:20:03 CDT)
Re: Solvent exposed surface area over a trajectory Michael Ford (Thu Oct 17 2002 - 14:09:17 CDT)
Re: Solvent exposed surface area over a trajectory Sanjeev B.S. (Thu Oct 17 2002 - 14:18:56 CDT)
Reference for GB model 2 Jianhui Wu (Thu Oct 17 2002 - 14:26:18 CDT)
Sander segmentation fault Joel Konkle-Parker (Thu Oct 17 2002 - 14:28:48 CDT)
Reference, GB 2, Amber7 Jianhui Wu (Thu Oct 17 2002 - 14:34:12 CDT)
Re: Solvent exposed surface area over a trajectory Natasja Brooijmans (Thu Oct 17 2002 - 14:35:34 CDT)
time averaged restraint parameters Jake Isaacs (Thu Oct 17 2002 - 15:09:59 CDT)
Re: Reference for GB model 2 Andreas Svrcek-Seiler (Thu Oct 17 2002 - 15:34:40 CDT)
cutoffs in GB David A. Case (Thu Oct 17 2002 - 16:08:16 CDT)
Carnal table output Christoph Brockmann (Fri Oct 18 2002 - 03:48:37 CDT)
targeted MD Giulio Rastelli (Fri Oct 18 2002 - 09:28:48 CDT)
Re: Carnal table output Holger Gohlke (Fri Oct 18 2002 - 10:20:57 CDT)
Re: targeted MD David A. Case (Fri Oct 18 2002 - 10:32:14 CDT)
Re: targeted MD Carlos Simmerling (Fri Oct 18 2002 - 10:45:33 CDT)
Not able to use xleap ... Stéphane Teletchéa (Fri Oct 18 2002 - 10:58:21 CDT)
Re: Not able to use xleap ... CUI, Guanglei (Fri Oct 18 2002 - 11:26:47 CDT)
Re: Not able to use xleap ... David A. Case (Fri Oct 18 2002 - 11:38:23 CDT)
Re: Not able to use xleap ... CUI, Guanglei (Fri Oct 18 2002 - 12:14:24 CDT)
Re: Not able to use xleap ... Stéphane Teletchéa (Fri Oct 18 2002 - 12:24:38 CDT)
allocation memory error Ioana Cozmuta (Fri Oct 18 2002 - 14:50:22 CDT)
Amber 4 question Tod Pascal (Fri Oct 18 2002 - 17:42:40 CDT)
RE: Not able to use xleap ... Ross Walker (Sat Oct 19 2002 - 04:51:30 CDT)
Re: targeted MD Peter VARNAI (Sat Oct 19 2002 - 09:26:30 CDT)
number of H-bonds Bimo Ario Tejo (Sat Oct 19 2002 - 23:54:44 CDT)
Re: number of H-bonds Sanjeev B.S. (Sun Oct 20 2002 - 00:14:32 CDT)
How to define a sphere to minimize? Guillermo Mulliert Carlín (Mon Oct 21 2002 - 01:46:57 CDT)
Re: Not able to use xleap ... Stéphane Teletchéa (Mon Oct 21 2002 - 02:08:12 CDT)
Re: How to define a sphere to minimize? David Smith (Mon Oct 21 2002 - 06:00:03 CDT)
Re: Not able to use xleap ... CUI, Guanglei (Mon Oct 21 2002 - 08:43:51 CDT)
Re: Not able to use xleap ... Stéphane Teletchéa (Mon Oct 21 2002 - 10:02:25 CDT)
Re: How to define a sphere to minimize? Bill Ross (Mon Oct 21 2002 - 10:11:19 CDT)
Re: Not able to use xleap ... CUI, Guanglei (Mon Oct 21 2002 - 10:33:23 CDT)
Re: reg: MAC OS David A. Case (Mon Oct 21 2002 - 11:11:56 CDT)
Re: reg: MAC OS Mengjuei Hsieh (Mon Oct 21 2002 - 13:13:35 CDT)
question on ouput of sander Sichun Yang (Mon Oct 21 2002 - 13:19:17 CDT)
Re: reg: MAC OS Prem Raj (Mon Oct 21 2002 - 13:19:40 CDT)
Re: question on ouput of sander CUI, Guanglei (Mon Oct 21 2002 - 13:43:40 CDT)
Re: question on ouput of sander Sichun Yang (Mon Oct 21 2002 - 13:45:29 CDT)
Re: question on ouput of sander David A. Case (Mon Oct 21 2002 - 13:59:27 CDT)
sander7: MPI_COMM_RANK problem Matteo Dal Peraro (Mon Oct 21 2002 - 14:17:14 CDT)
scaling of amber with number of atoms Marcela Madrid (Mon Oct 21 2002 - 14:23:59 CDT)
systems.Re: sander7: MPI_COMM_RANK problem Carlos P. Sosa (Mon Oct 21 2002 - 14:44:56 CDT)
problem with gibbs !!!! Asif Rahaman (Mon Oct 21 2002 - 21:18:10 CDT)
MM-PGBSA Question!! Bernd Wellenzohn (Tue Oct 22 2002 - 07:46:29 CDT)
Re: Compiler & Hardware requirement of AMBER7 ? yuann (Tue Oct 22 2002 - 09:30:34 CDT)
Re: problem with gibbs !!!! James W. Caldwell (Tue Oct 22 2002 - 09:34:23 CDT)
Re: MM-PGBSA Question!! David A. Case (Tue Oct 22 2002 - 09:45:20 CDT)
Amber Crd format Tod Pascal (Tue Oct 22 2002 - 13:21:05 CDT)
Re: Amber Crd format Natasja Brooijmans (Tue Oct 22 2002 - 14:04:43 CDT)
mm_pbsa-amber7 Sue Heavner (Tue Oct 22 2002 - 14:06:01 CDT)
replacing fft routines Florian Barth (Tue Oct 22 2002 - 15:08:14 CDT)
Re: allocation memory error Ioana Cozmuta (Tue Oct 22 2002 - 16:52:56 CDT)
Re: replacing fft routines David A. Case (Tue Oct 22 2002 - 17:58:34 CDT)
Dummy atoms... Miguel de Federico (Wed Oct 23 2002 - 02:44:34 CDT)
Re: Patching AMBER7 with #24 Lepsa (Wed Oct 23 2002 - 02:49:07 CDT)
Re: Patching AMBER7 with #24 Lepsa (Wed Oct 23 2002 - 10:23:14 CDT)
Re: Dummy atoms... David A. Case (Wed Oct 23 2002 - 11:35:31 CDT)
Amber6 and MPI Yu Chen (Wed Oct 23 2002 - 13:10:30 CDT)
Antechamber generating bad charges w/ gaussian 98. Nicholson, James D Mr ARO (Wed Oct 23 2002 - 16:50:56 CDT)
Re: Antechamber generating bad charges w/ gaussian 98. James W. Caldwell (Wed Oct 23 2002 - 18:16:05 CDT)
min output Ioana Cozmuta (Wed Oct 23 2002 - 18:26:44 CDT)
Re: min output David A. Case (Wed Oct 23 2002 - 18:51:06 CDT)
RE: Antechamber generating bad charges w/ gaussian 98. Nicholson, James D Mr ARO (Wed Oct 23 2002 - 21:00:47 CDT)
RE: Antechamber generating bad charges w/ gaussian 98. Nicholson, James D Mr ARO (Wed Oct 23 2002 - 21:12:32 CDT)
SDS forcefield? Arvid Soederhaell (Thu Oct 24 2002 - 04:25:58 CDT)
Protein jump out, please help Lich Nguyen (Thu Oct 24 2002 - 04:45:45 CDT)
Re: min output James W. Caldwell (Thu Oct 24 2002 - 11:01:15 CDT)
Re: Protein jump out, please help Michael G Cooney (Thu Oct 24 2002 - 13:51:52 CDT)
carnal output trajectory Vlad Cojocaru (Thu Oct 24 2002 - 15:07:35 CDT)
Re: carnal output trajectory Margaret Cheung (Thu Oct 24 2002 - 15:57:50 CDT)
residue cross-correlation Bimo Ario Tejo (Thu Oct 24 2002 - 16:15:50 CDT)
Re: carnal output trajectory Bill Ross (Thu Oct 24 2002 - 16:26:15 CDT)
Re: HIS residues Ioana Cozmuta (Thu Oct 24 2002 - 16:51:40 CDT)
Re: HIS residues Natasja Brooijmans (Thu Oct 24 2002 - 18:09:55 CDT)
Re: Protein jump out, please help Lich Nguyen (Thu Oct 24 2002 - 22:21:40 CDT)
carnal output trajectory Vlad Cojocaru (Fri Oct 25 2002 - 04:50:55 CDT)
Re:SURFTEN for GB Lepsa (Fri Oct 25 2002 - 08:51:30 CDT)
Fw: Re:SURFTEN for GB Lepsa (Fri Oct 25 2002 - 08:55:12 CDT)
once again: residue cross-correlation Bimo Ario Tejo (Fri Oct 25 2002 - 09:39:40 CDT)
time correlation function Bimo Ario Tejo (Fri Oct 25 2002 - 09:47:28 CDT)
specification for memory requirement yuann (Fri Oct 25 2002 - 19:37:13 CDT)
Re: specification for memory requirement Carlos Simmerling (Fri Oct 25 2002 - 20:55:42 CDT)
2nd restart CUI, Guanglei (Sun Oct 27 2002 - 11:02:30 CST)
total energies during MM-PBSA Giulio Rastelli (Sun Oct 27 2002 - 12:20:19 CST)
Amber vijay dasa (Mon Oct 28 2002 - 00:51:02 CST)
Hello Amber, vijay dasa (Mon Oct 28 2002 - 04:20:24 CST)
leap - sander information flow Wiktor Jurkowski (Mon Oct 28 2002 - 06:34:51 CST)
Targeted MD Giulio Rastelli (Mon Oct 28 2002 - 15:44:05 CST)
Re: leap - sander information flow David A. Case (Mon Oct 28 2002 - 15:44:28 CST)
quasih Pratul Agarwal (Mon Oct 28 2002 - 16:25:02 CST)
Re: Targeted MD Carlos Simmerling (Mon Oct 28 2002 - 17:09:19 CST)
64-bit Compilation SUN's forte compiler Fernando Martin (Mon Oct 28 2002 - 17:15:52 CST)
Re: 64-bit Compilation SUN's forte compiler Ioana Cozmuta (Mon Oct 28 2002 - 17:33:49 CST)
Re: 64-bit Compilation SUN's forte compiler Scott Brozell (Mon Oct 28 2002 - 18:00:08 CST)
RE: 64-bit Compilation SUN's forte compiler Fernando Martin (Mon Oct 28 2002 - 18:24:21 CST)
Re: 64-bit Compilation SUN's forte compiler David A. Case (Mon Oct 28 2002 - 21:41:15 CST)
LEaP: The parm and coord files disagree on the number of atoms Miguel de Federico (Tue Oct 29 2002 - 02:24:58 CST)
FEP - ligand to nothing (or water)?? Aldo Jongejan (Tue Oct 29 2002 - 03:50:54 CST)
Re: FEP - ligand to nothing (or water)?? David A. Case (Tue Oct 29 2002 - 08:24:47 CST)
Re: LEaP: The parm and coord files disagree on the number of atoms James W. Caldwell (Tue Oct 29 2002 - 09:50:26 CST)
mm_pbsa curious output of coordinates and resulting errors... Michael Ford (Tue Oct 29 2002 - 16:01:43 CST)
mm_pbsa error message (warning?) Michael Ford (Tue Oct 29 2002 - 16:47:02 CST)
Problems with tes.antechamber Chen, Ya (Tue Oct 29 2002 - 19:21:59 CST)
Resp Multiconformational charge fitting! Marco Aurélio Correia Preto (Wed Oct 30 2002 - 05:50:52 CST)
carnal output trajectory Vlad Cojocaru (Wed Oct 30 2002 - 07:25:36 CST)
Re: carnal output trajectory Stéphane Teletchéa (Wed Oct 30 2002 - 07:50:19 CST)
Re: carnal output trajectory Sanjeev B.S. (Wed Oct 30 2002 - 07:50:45 CST)
Sander Recompilation for the Biotin-Streptavidin Tutorial? Thomas Steinbrecher (Wed Oct 30 2002 - 09:46:30 CST)
Re: carnal output trajectory Bill Ross (Wed Oct 30 2002 - 10:37:00 CST)
Charges derivation question! Marco Aurélio Correia Preto (Wed Oct 30 2002 - 10:39:24 CST)
Re: RESP-group constraint Marco Preto (Wed Oct 30 2002 - 10:50:21 CST)
IDECOMP Mark Hsieh (Wed Oct 30 2002 - 12:11:02 CST)
Re: IDECOMP Holger Gohlke (Wed Oct 30 2002 - 14:11:13 CST)
question on belly and restraint Sichun Yang (Wed Oct 30 2002 - 14:54:37 CST)
How to choose the box and cap size sxzheng (Thu Oct 31 2002 - 00:42:27 CST)
Re: time correlation function David A. Case (Thu Oct 31 2002 - 09:21:28 CST)
*.top file: "PARM-F-UHOSED, try again" david (Thu Oct 31 2002 - 11:17:18 CST)
Re: *.top file: "PARM-F-UHOSED, try again" David A. Case (Thu Oct 31 2002 - 11:19:06 CST)
Re: *.top file: "PARM-F-UHOSED, try again" Michael Ford (Thu Oct 31 2002 - 11:43:10 CST)
carnal Ioana Cozmuta (Thu Oct 31 2002 - 12:30:35 CST)
xleap and modified sugar residues Michael Ford (Thu Oct 31 2002 - 13:22:17 CST)
Re: xleap and modified sugar residues Holger Gohlke (Thu Oct 31 2002 - 13:54:23 CST)
NAV detected a virus in a document YOU sent to webmaster@nctimes.com. Mercury (Thu Oct 31 2002 - 21:12:51 CST)

Last message date: Tue Dec 31 2002 - 15:51:31 CST
Archived on: Thu May 05 2005 - 14:17:26 CDT

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