Amber Archive Sep 2006: by messages with attachments

Re: AMBER: Question about LEAP and twisting a dihedral angle Ilyas Yildirim (Sat Sep 02 2006 - 23:20:27 PDT)
1. ggcc.pdb (14280 bytes)
2. ggcc_new.pdb (17298 bytes)
AMBER: help with antechamber - creating ligand sethl.gatech.edu (Tue Sep 05 2006 - 14:10:08 PDT)
1. proflavine.pdb (3888 bytes)
2. proflavine_charged.mol2 (2865 bytes)
AMBER: PARAMETERISATION PROBLEM Claire Zerafa (Wed Sep 06 2006 - 07:12:04 PDT)
1. steroidal_result_001.pdb (8992 bytes)
2. non_steroidal_001.pdb (9154 bytes)
AMBER: nmode memory allocation error AYTUG TUNCEL (Fri Sep 08 2006 - 01:41:35 PDT)
1. sanmin_lig.1.out (71532 bytes)
AMBER: seg fault during test.serial Lachele Foley (Lists) (Fri Sep 08 2006 - 13:45:05 PDT)
1. config.h_serial_20060907 (3654 bytes)
AMBER: EGB term decomposition backy (Sat Sep 09 2006 - 02:00:08 PDT)
1. A_statistics.out (170516 bytes)
AMBER: EGB term decomposition backy (Sat Sep 09 2006 - 01:57:43 PDT)
1. A_statistics.out (170516 bytes)
AMBER: EGB term decomposition backy (Sat Sep 09 2006 - 02:01:34 PDT)
1. A_statistics.txt (170517 bytes)
AMBER: Parallel compile: ld: cannot find -lfmpi Lachele Foley (Lists) (Mon Sep 11 2006 - 08:38:00 PDT)
1. config.h_scali_20060907 (3804 bytes)
2. config.h_BLF_parallel_20060223 (3883 bytes)
RE: AMBER: Parmchk problems (parm99.dat) Prashanth Athri (Tue Sep 12 2006 - 08:54:08 PDT)
1. ante_output.mol2 (2702 bytes)
2. parmchk_output.frcmod (4595 bytes)
3. parm99_dat_copy.dat (41406 bytes)
RE: AMBER: Parmchk problems (parm99.dat) Junmei Wang (Tue Sep 12 2006 - 11:41:21 PDT)
1. parm_for_parmchk.dat (363762 bytes)
RE: AMBER: Parmchk problems (parm99.dat) Junmei Wang (Tue Sep 12 2006 - 13:44:30 PDT)
1. wjm.frcmod (1092 bytes)
AMBER: "NO CONVERGENCE IN SCF CALCULATION" in divcon in Amber9 package Zhihong Yu (Wed Sep 13 2006 - 05:57:44 PDT)
1. divcon_use_amber8.out (466069 bytes)
2. cie.mol2 (4104 bytes)
3. divcon.out (3814 bytes)
Re: AMBER: "NO CONVERGENCE IN SCF CALCULATION" in divcon in Amber9 package Zhihong Yu (Wed Sep 13 2006 - 23:47:07 PDT)
1. ALL_TEST.log (49299 bytes)
2. ALL_TEST_FAILURES.diff (10340 bytes)
3. crambin_divcon.out (11229 bytes)
4. divcon_test.log (1358 bytes)
AMBER: acidifying a water box Eric Shamay (Thu Sep 14 2006 - 11:36:11 PDT)
1. ions.li (2106 bytes)
2. out1.pdb (99981 bytes)
3. parm99.dat (41630 bytes)
AMBER: ptraj RMSD vs. RMSF Steve Seibold (Mon Sep 18 2006 - 12:54:02 PDT)
1. RMSfbyRES.in (217 bytes)
2. RMSDbyRES.in (219 bytes)
AMBER: Steve Seibold (Wed Sep 20 2006 - 09:56:00 PDT)
1. RMSfbyRES.in (279 bytes)
2. RMSDbyRES.in (247 bytes)
AMBER: build a polymer with sequence command Shuting Wei (Fri Sep 22 2006 - 13:41:43 PDT)
1. polyamine.prepin (1808 bytes)
2. polyamine.frcmod (62 bytes)
Re: AMBER: build a polymer with sequence command Shuting Wei (Fri Sep 22 2006 - 14:42:04 PDT)
1. polyamine.prepin (1808 bytes)
AMBER: strange values of the energy of "1-4 EEL" , "EAMBER" and the RMS Zhihong Yu (Sun Sep 24 2006 - 20:03:28 PDT)
1. relaxsystem.out (34251 bytes)

Amber Archive Sep 2006 by messages with attachments