AMBER Archive (2002) - Oct 2002 By ThreadMost recent messages
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Starting: Tue Oct 01 2002 - 04:40:07 CDT
Ending: Thu Oct 31 2002 - 21:12:51 CST
- 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)
- 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)
- 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)
- RESP gaussian job crashing Nicholson, James D Mr ARO (Wed Oct 02 2002 - 20:22:59 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)
- MM-GBSA and counterions Michael Ford (Thu Oct 03 2002 - 14:27:27 CDT)
- EGB = NaNQ Pratul Agarwal (Thu Oct 03 2002 - 16:05:55 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)
- RMSD calculation question Soonmin Jang (Fri Oct 04 2002 - 02:02:37 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)
- NTX / IREST inconsistency Bimo Ario Tejo (Fri Oct 04 2002 - 10:11:59 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)
- AMBER6 on cluster Mako Furukawa (Mon Oct 07 2002 - 19:12:28 CDT)
- 2D RMSd Luo Liu (Tue Oct 08 2002 - 03:32:34 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- CH2Cl2 box Eric ARNOULT (Mon Oct 14 2002 - 12:51:21 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)
- 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)
- Error in Antechamber program in ammber7 Narang Manpreet Kaur (Tue Oct 15 2002 - 09:49:52 CDT)
- Bug in reading binary restart file with BOX parameters Vlad (Tue Oct 15 2002 - 21:58:54 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)
- Can I use belly and ntr at the same time? sxzheng (Wed Oct 16 2002 - 10:21:10 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)
- restraining atoms Ioana Cozmuta (Wed Oct 16 2002 - 12:56:10 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)
- 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)
- dummy torsional parameters again. X. Tan (Thu Oct 17 2002 - 11:52:05 CDT)
- sander6 running and crashing at PSC? CUI, Guanglei (Thu Oct 17 2002 - 12:17:40 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)
- time averaged restraint parameters Jake Isaacs (Thu Oct 17 2002 - 15:09:59 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)
- Not able to use xleap ... Stéphane Teletchéa (Fri Oct 18 2002 - 10:58:21 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)
- number of H-bonds Bimo Ario Tejo (Sat Oct 19 2002 - 23:54:44 CDT)
- How to define a sphere to minimize? Guillermo Mulliert Carlín (Mon Oct 21 2002 - 01:46:57 CDT)
- Re: reg: MAC OS David A. Case (Mon Oct 21 2002 - 11:11:56 CDT)
- question on ouput of sander Sichun Yang (Mon Oct 21 2002 - 13:19:17 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)
- 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)
- Amber Crd format Tod Pascal (Tue Oct 22 2002 - 13:21:05 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)
- 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)
- 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)
- min output Ioana Cozmuta (Wed Oct 23 2002 - 18:26:44 CDT)
- SDS forcefield? Arvid Soederhaell (Thu Oct 24 2002 - 04:25:58 CDT)
- carnal output trajectory Vlad Cojocaru (Thu Oct 24 2002 - 15:07:35 CDT)
- residue cross-correlation Bimo Ario Tejo (Thu Oct 24 2002 - 16:15:50 CDT)
- Re: HIS residues Ioana Cozmuta (Thu Oct 24 2002 - 16:51:40 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)
- 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)
- 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)
- Targeted MD Giulio Rastelli (Mon Oct 28 2002 - 15:44:05 CST)
- quasih Pratul Agarwal (Mon Oct 28 2002 - 16:25:02 CST)
- 64-bit Compilation SUN's forte compiler Fernando Martin (Mon Oct 28 2002 - 17:15:52 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)
- 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)
- Sander Recompilation for the Biotin-Streptavidin Tutorial? Thomas Steinbrecher (Wed Oct 30 2002 - 09:46:30 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)
- 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)
- *.top file: "PARM-F-UHOSED, try again" david (Thu Oct 31 2002 - 11:17:18 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)
- 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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