Amber Archive Oct 2002: by subject

(no subject)
- kbyun_at_wesleyan.edu (Tue Oct 08 2002 - 11:10:53 PDT)
- Ioana Cozmuta (Fri Oct 04 2002 - 17:12:44 PDT)
*.top file: "PARM-F-UHOSED, try again"
- Michael Ford (Thu Oct 31 2002 - 09:43:10 PST)
- David A. Case (Thu Oct 31 2002 - 09:19:06 PST)
- david (Thu Oct 31 2002 - 09:17:18 PST)
2D RMSd
- Luo Liu (Tue Oct 08 2002 - 01:32:34 PDT)
2nd restart
- CUI, Guanglei (Sun Oct 27 2002 - 09:02:30 PST)
64-bit Compilation SUN's forte compiler
- David A. Case (Mon Oct 28 2002 - 19:41:15 PST)
- Fernando Martin (Mon Oct 28 2002 - 16:24:21 PST)
- Scott Brozell (Mon Oct 28 2002 - 16:00:08 PST)
- Ioana Cozmuta (Mon Oct 28 2002 - 15:33:49 PST)
- Fernando Martin (Mon Oct 28 2002 - 15:15:52 PST)
a leap question
- David A. Case (Thu Oct 17 2002 - 08:35:01 PDT)
- CUI, Guanglei (Thu Oct 17 2002 - 06:43:24 PDT)
- Vlad Cojocaru (Thu Oct 17 2002 - 06:20:23 PDT)
about AMBER parallel edition
- Shimono Fumihiro (Thu Oct 03 2002 - 04:46:14 PDT)
- Shimono Fumihiro (Thu Oct 03 2002 - 04:07:36 PDT)
about dummy parameter of multiplicity
- David A. Case (Thu Oct 10 2002 - 11:37:40 PDT)
- sxzheng (Thu Oct 10 2002 - 00:55:15 PDT)
About the Memory allocation in MM_PBSA and SANDER
- Alan Leo (Fri Oct 04 2002 - 05:46:15 PDT)
allocation memory error
- Ioana Cozmuta (Tue Oct 22 2002 - 14:52:56 PDT)
- Ioana Cozmuta (Fri Oct 18 2002 - 12:50:22 PDT)
Amber
- vijay dasa (Sun Oct 27 2002 - 22:51:02 PST)
Amber 4 question
- Tod Pascal (Fri Oct 18 2002 - 15:42:40 PDT)
Amber Crd format
- Natasja Brooijmans (Tue Oct 22 2002 - 12:04:43 PDT)
- Tod Pascal (Tue Oct 22 2002 - 11:21:05 PDT)
Amber6 and MPI
- Yu Chen (Wed Oct 23 2002 - 11:10:30 PDT)
AMBER6 on cluster
- Mako Furukawa (Mon Oct 07 2002 - 17:43:31 PDT)
- Mako Furukawa (Mon Oct 07 2002 - 17:12:28 PDT)
Antechamber generating bad charges w/ gaussian 98.
- Nicholson, James D Mr ARO (Wed Oct 23 2002 - 19:12:32 PDT)
- Nicholson, James D Mr ARO (Wed Oct 23 2002 - 19:00:47 PDT)
- James W. Caldwell (Wed Oct 23 2002 - 16:16:05 PDT)
- Nicholson, James D Mr ARO (Wed Oct 23 2002 - 14:50:56 PDT)
antechamber web page
- David A. Case (Tue Oct 01 2002 - 16:00:33 PDT)
- Ioana Cozmuta (Tue Oct 01 2002 - 15:33:36 PDT)
atomicfluct
- Bimo Ario Tejo (Thu Oct 03 2002 - 04:40:47 PDT)
Bug in reading binary restart file with BOX parameters
- David A. Case (Wed Oct 16 2002 - 08:27:51 PDT)
- Vlad (Tue Oct 15 2002 - 19:58:54 PDT)
Can I use belly and ntr at the same time?
- David A. Case (Wed Oct 16 2002 - 08:45:49 PDT)
- sxzheng (Wed Oct 16 2002 - 08:21:10 PDT)
carnal
- Ioana Cozmuta (Thu Oct 31 2002 - 10:30:35 PST)
carnal output trajectory
- Bill Ross (Wed Oct 30 2002 - 08:37:00 PST)
- Sanjeev B.S. (Wed Oct 30 2002 - 05:50:45 PST)
- St�phane Teletch�a (Wed Oct 30 2002 - 05:50:19 PST)
- Vlad Cojocaru (Wed Oct 30 2002 - 05:25:36 PST)
- Vlad Cojocaru (Fri Oct 25 2002 - 02:50:55 PDT)
- Bill Ross (Thu Oct 24 2002 - 14:26:15 PDT)
- Margaret Cheung (Thu Oct 24 2002 - 13:57:50 PDT)
- Vlad Cojocaru (Thu Oct 24 2002 - 13:07:35 PDT)
Carnal table output
- Holger Gohlke (Fri Oct 18 2002 - 08:20:57 PDT)
- Christoph Brockmann (Fri Oct 18 2002 - 01:48:37 PDT)
CH2Cl2 box
- Eric ARNOULT (Mon Oct 14 2002 - 10:51:21 PDT)
Charges derivation question!
- Marco Aur�lio Correia Preto (Wed Oct 30 2002 - 08:39:24 PST)
Compiler & Hardware requirement of AMBER7 ?
- yuann (Tue Oct 22 2002 - 07:30:34 PDT)
- David Case (Mon Oct 14 2002 - 22:51:43 PDT)
- yuann (Mon Oct 14 2002 - 21:08:12 PDT)
compiling SGI/mpi
- David A. Case (Fri Oct 04 2002 - 08:07:23 PDT)
- Ioana Cozmuta (Thu Oct 03 2002 - 20:09:02 PDT)
- David A. Case (Thu Oct 03 2002 - 18:50:11 PDT)
- Ioana Cozmuta (Thu Oct 03 2002 - 18:16:38 PDT)
Computational alchemy
- Aldo Jongejan (Tue Oct 15 2002 - 03:52:12 PDT)
confusing error messages
- David A. Case (Wed Oct 16 2002 - 11:42:15 PDT)
crdgrow
- David A. Case (Tue Oct 08 2002 - 18:17:45 PDT)
- Sanjeev B.S. (Tue Oct 08 2002 - 10:24:09 PDT)
- Ioana Cozmuta (Tue Oct 08 2002 - 10:19:23 PDT)
cutoffs in GB
- David A. Case (Thu Oct 17 2002 - 14:08:16 PDT)
Dielectric constant for interior of proteins
- Pratul Agarwal (Thu Oct 10 2002 - 12:25:51 PDT)
- David A. Case (Thu Oct 10 2002 - 11:33:19 PDT)
- Pratul Agarwal (Thu Oct 10 2002 - 10:53:59 PDT)
Different numbers on different architectures.
- David A. Case (Fri Oct 04 2002 - 09:26:07 PDT)
- David Smith (Fri Oct 04 2002 - 06:33:24 PDT)
DNA Tutorial: min_ntr.in
- Joel Konkle-Parker (Fri Oct 11 2002 - 15:28:47 PDT)
do I need to mutate H1 atoms to HC in a "not really" perturbed part of a molecule ?
- hagop demirdjian (Tue Oct 08 2002 - 07:51:50 PDT)
docking in amber?
- Sichun Yang (Thu Oct 10 2002 - 16:44:45 PDT)
Dummy atoms...
- David A. Case (Wed Oct 23 2002 - 09:35:31 PDT)
- Miguel de Federico (Wed Oct 23 2002 - 00:44:34 PDT)
dummy parameters
- Pierre Mignon (Wed Oct 16 2002 - 00:10:46 PDT)
dummy torsional parameters again.
- David A. Case (Thu Oct 17 2002 - 10:58:38 PDT)
- X. Tan (Thu Oct 17 2002 - 09:52:05 PDT)
Dummy torsions
- David A. Case (Tue Oct 15 2002 - 08:25:41 PDT)
- Aldo Jongejan (Tue Oct 15 2002 - 06:33:02 PDT)
EGB = NaNQ
- Pratul Agarwal (Fri Oct 04 2002 - 13:26:47 PDT)
- Andreas Svrcek-Seiler (Fri Oct 04 2002 - 08:30:50 PDT)
- Pratul Agarwal (Thu Oct 03 2002 - 14:05:55 PDT)
Error in Antechamber program in ammber7
- David A. Case (Wed Oct 16 2002 - 08:04:40 PDT)
- Narang Manpreet Kaur (Tue Oct 15 2002 - 22:01:45 PDT)
- David A. Case (Tue Oct 15 2002 - 08:33:09 PDT)
- Lepsa (Tue Oct 15 2002 - 08:07:57 PDT)
- Narang Manpreet Kaur (Tue Oct 15 2002 - 07:49:52 PDT)
error message
- Bill Ross (Wed Oct 16 2002 - 12:22:44 PDT)
- Andreas Svrcek-Seiler (Wed Oct 16 2002 - 10:58:18 PDT)
- Margaret Cheung (Wed Oct 16 2002 - 10:56:50 PDT)
- Natasja Brooijmans (Wed Oct 16 2002 - 10:48:41 PDT)
- Holger Gohlke (Wed Oct 16 2002 - 10:38:34 PDT)
- Vlad Cojocaru (Wed Oct 16 2002 - 10:25:01 PDT)
FEP - ligand to nothing (or water)??
- David A. Case (Tue Oct 29 2002 - 06:24:47 PST)
- Aldo Jongejan (Tue Oct 29 2002 - 01:50:54 PST)
geometry optimization/turning off Elec and Vdw terms
- Margaret Cheung (Mon Oct 07 2002 - 15:26:01 PDT)
- Tom Bishop (Mon Oct 07 2002 - 13:17:52 PDT)
Hello Amber,
- vijay dasa (Mon Oct 28 2002 - 02:20:24 PST)
HIS residues
- Natasja Brooijmans (Thu Oct 24 2002 - 16:09:55 PDT)
- Ioana Cozmuta (Thu Oct 24 2002 - 14:51:40 PDT)
How to choose the box and cap size
- sxzheng (Wed Oct 30 2002 - 22:42:27 PST)
How to convert oldparmtop to newparmtop?
- A.Madhumalar (Thu Oct 17 2002 - 10:05:29 PDT)
- Michael Ford (Wed Oct 16 2002 - 12:47:57 PDT)
- David A. Case (Wed Oct 16 2002 - 11:04:59 PDT)
- A.Madhumalar (Wed Oct 16 2002 - 10:18:35 PDT)
How to define a sphere to minimize?
- Bill Ross (Mon Oct 21 2002 - 08:11:19 PDT)
- David Smith (Mon Oct 21 2002 - 04:00:03 PDT)
- Guillermo Mulliert Carl�n (Sun Oct 20 2002 - 23:46:57 PDT)
How to do 2dRMS in ptraj
- Ying Zhao (Thu Oct 10 2002 - 12:33:43 PDT)
How to generate PNA structure?
- A. Hungie (Mon Oct 07 2002 - 01:51:53 PDT)
How to specify the counterion positions using xleap?
- M. L. Dodson (Wed Oct 16 2002 - 17:10:22 PDT)
- Ioana Cozmuta (Wed Oct 16 2002 - 10:45:06 PDT)
- James W. Caldwell (Wed Oct 16 2002 - 08:28:06 PDT)
- David A. Case (Wed Oct 16 2002 - 08:09:21 PDT)
- A.Madhumalar (Wed Oct 16 2002 - 05:54:41 PDT)
IBELLY and NMROPT in sander
- Tom Bishop (Thu Oct 10 2002 - 09:54:43 PDT)
IDECOMP
- Holger Gohlke (Wed Oct 30 2002 - 12:11:13 PST)
- Mark Hsieh (Wed Oct 30 2002 - 10:11:02 PST)
IGB =4 with GAFF and bugfix24 incomplete?
- David A. Case (Wed Oct 16 2002 - 11:55:24 PDT)
- Tom Bishop (Wed Oct 16 2002 - 11:12:37 PDT)
Imaging & fitting in carnal
- Sanjeev B.S. (Thu Oct 17 2002 - 04:01:55 PDT)
Is H-bonding really there?
- Ioana Cozmuta (Tue Oct 01 2002 - 14:44:55 PDT)
leap - sander information flow
- David A. Case (Mon Oct 28 2002 - 13:44:28 PST)
- Wiktor Jurkowski (Mon Oct 28 2002 - 04:34:51 PST)
LEaP: The parm and coord files disagree on the number of atoms
- James W. Caldwell (Tue Oct 29 2002 - 07:50:26 PST)
- Miguel de Federico (Tue Oct 29 2002 - 00:24:58 PST)
LINMIN FAILURE
- David A. Case (Tue Oct 08 2002 - 18:33:07 PDT)
- hung_at_atc.atccu.chula.ac.th (Tue Oct 08 2002 - 17:41:00 PDT)
loss of disulfide bonds
- David A. Case (Mon Oct 14 2002 - 11:10:50 PDT)
- Richard Henchman (Mon Oct 14 2002 - 10:44:30 PDT)
- James W. Caldwell (Mon Oct 14 2002 - 10:28:15 PDT)
- Carlos Simmerling (Mon Oct 14 2002 - 09:49:15 PDT)
- Natasja Brooijmans (Mon Oct 14 2002 - 09:46:54 PDT)
- David A. Case (Mon Oct 14 2002 - 09:04:30 PDT)
- Holger Gohlke (Mon Oct 14 2002 - 08:51:01 PDT)
- Nicolas Le Novere (Mon Oct 14 2002 - 08:31:23 PDT)
MACHINE file for Tru64 ES45
- CUI, Guanglei (Tue Oct 08 2002 - 06:47:16 PDT)
- Chuck Schneider (Tue Oct 08 2002 - 04:28:45 PDT)
- CUI, Guanglei (Mon Oct 07 2002 - 12:20:19 PDT)
MD steps limit in sander (Amber 6)
- Marco Preto (Wed Oct 30 2002 - 19:41:01 PST)
- Marco Preto (Wed Oct 30 2002 - 18:09:14 PST)
min output
- James W. Caldwell (Thu Oct 24 2002 - 09:01:15 PDT)
- David A. Case (Wed Oct 23 2002 - 16:51:06 PDT)
- Ioana Cozmuta (Wed Oct 23 2002 - 16:26:44 PDT)
Minimization problem w/ counter-ion !
- Marco Preto (Wed Oct 30 2002 - 11:11:58 PST)
- Marco Preto (Wed Oct 30 2002 - 18:54:27 PST)
MM-GBSA and counterions
- David A. Case (Thu Oct 03 2002 - 13:43:35 PDT)
- Michael Ford (Thu Oct 03 2002 - 12:27:27 PDT)
MM-PBSA and Insight's version of Delphi
- Emma.Sigfridsson_at_astrazeneca.com (Mon Oct 14 2002 - 00:47:21 PDT)
MM-PBSA tutorial
- Lepsa (Mon Oct 14 2002 - 00:14:47 PDT)
- Holger Gohlke (Thu Oct 10 2002 - 11:57:41 PDT)
- Giulio Rastelli (Thu Oct 10 2002 - 07:22:59 PDT)
MM-PGBSA Question!!
- David A. Case (Tue Oct 22 2002 - 07:45:20 PDT)
- Bernd Wellenzohn (Tue Oct 22 2002 - 05:46:29 PDT)
mm_pbsa curious output of coordinates and resulting errors...
- Michael Ford (Tue Oct 29 2002 - 14:01:43 PST)
mm_pbsa error message (warning?)
- Michael Ford (Tue Oct 29 2002 - 14:47:02 PST)
mm_pbsa-amber7
- Sue Heavner (Tue Oct 22 2002 - 12:06:01 PDT)
Molecular Dynamic procedure...
- Andrei Leit�o (Wed Oct 16 2002 - 08:48:10 PDT)
more information about the previous email
- Vlad Cojocaru (Wed Oct 16 2002 - 10:26:43 PDT)
NAV detected a virus in a document YOU sent to webmaster.nctimes.com.
- Mercury (Thu Oct 31 2002 - 19:12:51 PST)
new telescopes-Maksutov-Cassegrain, reflector, refractor
- wang lan (Tue Oct 15 2002 - 04:42:50 PDT)
- wang lan (Tue Oct 15 2002 - 04:13:49 PDT)
nmr and positional restraint in input
- Christoph Brockmann (Thu Oct 10 2002 - 02:12:49 PDT)
- Peter Varnai (Wed Oct 09 2002 - 10:44:03 PDT)
no MD output
- Marco Preto (Wed Oct 30 2002 - 10:33:30 PST)
NON-BONDED INTERACTION
- David A. Case (Tue Oct 01 2002 - 08:28:00 PDT)
Not able to use xleap ...
- CUI, Guanglei (Mon Oct 21 2002 - 08:33:23 PDT)
- St�phane Teletch�a (Mon Oct 21 2002 - 08:02:25 PDT)
- CUI, Guanglei (Mon Oct 21 2002 - 06:43:51 PDT)
- St�phane Teletch�a (Mon Oct 21 2002 - 00:08:12 PDT)
- Ross Walker (Sat Oct 19 2002 - 02:51:30 PDT)
- St�phane Teletch�a (Fri Oct 18 2002 - 10:24:38 PDT)
- CUI, Guanglei (Fri Oct 18 2002 - 10:14:24 PDT)
- David A. Case (Fri Oct 18 2002 - 09:38:23 PDT)
- CUI, Guanglei (Fri Oct 18 2002 - 09:26:47 PDT)
- St�phane Teletch�a (Fri Oct 18 2002 - 08:58:21 PDT)
NTX / IREST inconsistency
- David A. Case (Fri Oct 04 2002 - 08:35:07 PDT)
- Bimo Ario Tejo (Fri Oct 04 2002 - 08:11:59 PDT)
number of H-bonds
- Sanjeev B.S. (Sat Oct 19 2002 - 22:14:32 PDT)
- Bimo Ario Tejo (Sat Oct 19 2002 - 21:54:44 PDT)
NVT system implosion!!!
- Marco Preto (Wed Oct 30 2002 - 10:46:07 PST)
- Marco Preto (Wed Oct 30 2002 - 16:29:24 PST)
once again: residue cross-correlation
- Bimo Ario Tejo (Fri Oct 25 2002 - 07:39:40 PDT)
Patching AMBER7 with #24
- Lepsa (Wed Oct 23 2002 - 08:23:14 PDT)
- Lepsa (Wed Oct 23 2002 - 00:49:07 PDT)
period boundary
- Shunzhou Wan (Fri Oct 11 2002 - 08:50:39 PDT)
perturbation of gln to glu
- M. L. Dodson (Sun Oct 13 2002 - 17:02:00 PDT)
Potential bug in gbsa.h of sander-7
- Vlad (Mon Oct 14 2002 - 17:35:58 PDT)
pressure variation coupled with taup value
- Vlad Cojocaru (Mon Oct 14 2002 - 02:36:42 PDT)
problem in sander
- David A. Case (Fri Oct 11 2002 - 08:00:53 PDT)
- Ioana Cozmuta (Thu Oct 10 2002 - 19:11:06 PDT)
problem with gibbs !!!!
- James W. Caldwell (Tue Oct 22 2002 - 07:34:23 PDT)
- Asif Rahaman (Mon Oct 21 2002 - 19:18:10 PDT)
Problems with tes.antechamber
- Chen, Ya (Tue Oct 29 2002 - 17:21:59 PST)
Protein jump out, please help
- Lich Nguyen (Thu Oct 24 2002 - 20:21:40 PDT)
- Michael G Cooney (Thu Oct 24 2002 - 11:51:52 PDT)
- Lich Nguyen (Thu Oct 24 2002 - 02:45:45 PDT)
quasih
- Pratul Agarwal (Mon Oct 28 2002 - 14:25:02 PST)
question about antibodies
- Ioana Cozmuta (Thu Oct 10 2002 - 13:05:25 PDT)
question on belly and restraint
- Sichun Yang (Wed Oct 30 2002 - 12:54:37 PST)
question on ouput of sander
- David A. Case (Mon Oct 21 2002 - 11:59:27 PDT)
- Sichun Yang (Mon Oct 21 2002 - 11:45:29 PDT)
- CUI, Guanglei (Mon Oct 21 2002 - 11:43:40 PDT)
- Sichun Yang (Mon Oct 21 2002 - 11:19:17 PDT)
Questions on crosslinking residues
- David A. Case (Thu Oct 03 2002 - 08:04:18 PDT)
- M. L. Dodson (Thu Oct 03 2002 - 05:42:08 PDT)
- Nicholson, James D Mr ARO (Wed Oct 02 2002 - 18:03:47 PDT)
- David A. Case (Wed Oct 02 2002 - 16:34:47 PDT)
- Nicholson, James D Mr ARO (Tue Oct 01 2002 - 14:59:19 PDT)
rdparm
- Elsa de Sousa Henriques (Tue Oct 08 2002 - 19:40:58 PDT)
- Ioana Cozmuta (Tue Oct 08 2002 - 10:33:41 PDT)
reaction field energy of a ligand in MM-PBSA
- Giulio Rastelli (Wed Oct 09 2002 - 11:04:10 PDT)
- Lepsa (Wed Oct 09 2002 - 06:19:56 PDT)
Reference for GB model 2
- Andreas Svrcek-Seiler (Thu Oct 17 2002 - 13:34:40 PDT)
- Jianhui Wu (Thu Oct 17 2002 - 12:26:18 PDT)
Reference, GB 2, Amber7
- Jianhui Wu (Thu Oct 17 2002 - 12:34:12 PDT)
reg: MAC OS
- Mengjuei Hsieh (Mon Oct 21 2002 - 11:13:35 PDT)
- David A. Case (Mon Oct 21 2002 - 09:11:56 PDT)
regarding resp-doubts
- James W. Caldwell (Thu Oct 03 2002 - 09:35:26 PDT)
- David A. Case (Thu Oct 03 2002 - 09:10:48 PDT)
- Miguel de Federico (Thu Oct 03 2002 - 09:01:23 PDT)
- Wiktor Jurkowski (Thu Oct 03 2002 - 08:41:13 PDT)
- thenmalar rathinavelan (Thu Oct 03 2002 - 01:21:51 PDT)
replacing fft routines
- David A. Case (Tue Oct 22 2002 - 15:58:34 PDT)
- Florian Barth (Tue Oct 22 2002 - 13:08:14 PDT)
residue cross-correlation
- Bimo Ario Tejo (Thu Oct 24 2002 - 14:15:50 PDT)
RESP gaussian job crashing
- David Smith (Fri Oct 04 2002 - 05:08:53 PDT)
- Carlos P. Sosa (Thu Oct 03 2002 - 15:39:59 PDT)
- Nicholson, James D Mr ARO (Thu Oct 03 2002 - 14:57:46 PDT)
- James W. Caldwell (Thu Oct 03 2002 - 07:04:59 PDT)
- Nicholson, James D Mr ARO (Wed Oct 02 2002 - 18:22:59 PDT)
Resp Multiconformational charge fitting!
- Marco Aur�lio Correia Preto (Wed Oct 30 2002 - 03:50:52 PST)
RESP-group constraint
- Marco Preto (Wed Oct 30 2002 - 08:50:21 PST)
restart without velocities
- Sanjeev B.S. (Wed Oct 02 2002 - 00:44:57 PDT)
- Michal Otyepka (Wed Oct 02 2002 - 00:39:02 PDT)
restraining atoms
- Ioana Cozmuta (Thu Oct 17 2002 - 10:54:37 PDT)
- Lepsa (Wed Oct 16 2002 - 23:56:17 PDT)
- Ioana Cozmuta (Wed Oct 16 2002 - 10:56:10 PDT)
RMSD calculation question
- Soonmin Jang (Fri Oct 04 2002 - 00:02:37 PDT)
SAMUEL METU
- sam_008_at_www.com (Thu Oct 03 2002 - 18:46:51 PDT)
- sam_008_at_www.com (Thu Oct 03 2002 - 18:46:50 PDT)
Sander multiprocessors running problem with MPI
- William Wei (Wed Oct 02 2002 - 11:09:49 PDT)
- Ross Walker (Wed Oct 02 2002 - 10:52:27 PDT)
Sander Recompilation for the Biotin-Streptavidin Tutorial?
- Thomas Steinbrecher (Wed Oct 30 2002 - 07:46:30 PST)
Sander segmentation fault
- Joel Konkle-Parker (Thu Oct 17 2002 - 12:28:48 PDT)
sander6 running and crashing at PSC?
- CUI, Guanglei (Thu Oct 17 2002 - 10:17:40 PDT)
sander7: MPI_COMM_RANK problem
- Carlos P. Sosa (Mon Oct 21 2002 - 12:44:56 PDT)
- Matteo Dal Peraro (Mon Oct 21 2002 - 12:17:14 PDT)
scaling of amber with number of atoms
- Marcela Madrid (Mon Oct 21 2002 - 12:23:59 PDT)
SDS forcefield?
- Arvid Soederhaell (Thu Oct 24 2002 - 02:25:58 PDT)
SHAKE problem
- Pratul Agarwal (Wed Oct 09 2002 - 06:39:55 PDT)
Sir,
- Venkanna Belde (Thu Oct 17 2002 - 02:33:18 PDT)
solved: nmr and positional restraint in input
- Peter Varnai (Thu Oct 10 2002 - 08:26:27 PDT)
Solvent exposed surface area over a trajectory
- Natasja Brooijmans (Thu Oct 17 2002 - 12:35:34 PDT)
- Sanjeev B.S. (Thu Oct 17 2002 - 12:18:56 PDT)
- Michael Ford (Thu Oct 17 2002 - 12:09:17 PDT)
- Rebecca Perlow (Thu Oct 17 2002 - 11:20:03 PDT)
Some error message on Leap
- Ioana Cozmuta (Thu Oct 10 2002 - 15:22:51 PDT)
- Michael Ford (Thu Oct 10 2002 - 14:27:03 PDT)
- Sichun Yang (Thu Oct 10 2002 - 13:15:43 PDT)
specification for memory requirement
- Carlos Simmerling (Fri Oct 25 2002 - 18:55:42 PDT)
- yuann (Fri Oct 25 2002 - 17:37:13 PDT)
SURFTEN for GB
- Lepsa (Fri Oct 25 2002 - 06:55:12 PDT)
- Lepsa (Fri Oct 25 2002 - 06:51:30 PDT)
syntax
- David A. Case (Wed Oct 16 2002 - 11:57:44 PDT)
- Ioana Cozmuta (Wed Oct 16 2002 - 11:14:54 PDT)
Targeted MD
- Carlos Simmerling (Mon Oct 28 2002 - 15:09:19 PST)
- Giulio Rastelli (Mon Oct 28 2002 - 13:44:05 PST)
- Peter VARNAI (Sat Oct 19 2002 - 07:26:30 PDT)
- Carlos Simmerling (Fri Oct 18 2002 - 08:45:33 PDT)
- David A. Case (Fri Oct 18 2002 - 08:32:14 PDT)
- Giulio Rastelli (Fri Oct 18 2002 - 07:28:48 PDT)
time averaged restraint parameters
- Jake Isaacs (Thu Oct 17 2002 - 13:09:59 PDT)
time correlation function
- David A. Case (Thu Oct 31 2002 - 07:21:28 PST)
- Bimo Ario Tejo (Fri Oct 25 2002 - 07:47:28 PDT)
total energies during MM-PBSA
- Giulio Rastelli (Sun Oct 27 2002 - 10:20:19 PST)
trouble with snapshots GC option of MM_PBSA
- Michael Ford (Thu Oct 10 2002 - 07:31:05 PDT)
- Michael Ford (Thu Oct 10 2002 - 07:23:24 PDT)
trouble with snapshots GC option of MM_PBSA - Now no output for lig and rec
- Michael Ford (Thu Oct 10 2002 - 08:10:35 PDT)
trouble with snapshots GC option of MM_PBSA]
- Holger Gohlke (Thu Oct 10 2002 - 09:15:39 PDT)
Truncated Octahedron Box
- giudice (Thu Oct 17 2002 - 06:06:28 PDT)
tutorial on plastocyanin
- David A. Case (Wed Oct 02 2002 - 07:48:27 PDT)
- Ioana Cozmuta (Tue Oct 01 2002 - 23:04:37 PDT)
volume of ucell too big!!
- sxzheng (Fri Oct 11 2002 - 08:06:52 PDT)
what are "end group interactions"?
- C. Klein (Mon Oct 07 2002 - 01:43:00 PDT)
write problem on IBM-AIX
- Nicolas Grima (Tue Oct 01 2002 - 02:40:07 PDT)
xleap and modified sugar residues
- Holger Gohlke (Thu Oct 31 2002 - 11:54:23 PST)
- Michael Ford (Thu Oct 31 2002 - 11:22:17 PST)
xleap on a SGI Fuel
- David A. Case (Mon Oct 07 2002 - 19:50:33 PDT)
- Giulio Rastelli (Mon Oct 07 2002 - 07:50:39 PDT)
xleap XENVIRONMENT
- Mark C. Ballew (Thu Oct 03 2002 - 14:09:25 PDT)
- Lepsa (Thu Oct 03 2002 - 00:47:39 PDT)
- David A. Case (Wed Oct 02 2002 - 16:55:31 PDT)
- Mark C. Ballew (Wed Oct 02 2002 - 15:34:09 PDT)

Amber Archive Oct 2002 by subject