Amber Archive Apr 2010: by messages with attachments

[AMBER] QMMM Iron Dmitry Mukha (Thu Apr 01 2010 - 02:15:23 PDT)
1. qmmm.out (8331 bytes)
2. FER.prmtop (6707 bytes)
3. FER.inpcrd (48 bytes)
[AMBER] QMMM Iron Dmitry Mukha (Thu Apr 01 2010 - 03:07:08 PDT)
1. qmmm.out (8331 bytes)
2. FER.prmtop (6707 bytes)
3. FER.inpcrd (48 bytes)
[AMBER] Regarding RDF calculation in Ptraj aneesh cna (Fri Apr 02 2010 - 21:49:06 PDT)
1. RDF.png (4153 bytes)
[AMBER] COOH group:extra undesired bond::NO reply :-( Jio M (Fri Apr 02 2010 - 23:34:45 PDT)
1. hf631_all.mol2 (2353 bytes)
2. hf631.mol2 (2353 bytes)
3. cep_all.mol2 (2353 bytes)
4. cep.mol2 (2353 bytes)
Re: [AMBER] COOH group:extra undesired bond::NO reply :-( Jio M (Sun Apr 04 2010 - 00:25:12 PDT)
1. ASH_cooh (764 bytes)
2. my_cooh (414 bytes)
[AMBER] not sure of the atomtype in .prep pxq (Mon Apr 05 2010 - 06:02:35 PDT)
1. atomtype.png (30830 bytes)
[AMBER] COOH group:extra undesired bond Jio M (Tue Apr 06 2010 - 21:09:31 PDT)
1. ASH_cooh (764 bytes)
2. my_cooh (414 bytes)
RE: [AMBER] Chirality Restraint Seetin, Matthew (Wed Apr 07 2010 - 10:58:47 PDT)
1. winmail.dat (0 bytes)
RE: [AMBER] Umbrella Sampling with distances; setting of r1 and r4 in the restraint Seetin, Matthew (Wed Apr 07 2010 - 11:50:33 PDT)
1. winmail.dat (0 bytes)
Re: [AMBER] trying to use antechamber with -nc 0 for a molecule Alan (Mon Apr 12 2010 - 08:29:57 PDT)
1. Ligantes.jpg (11243 bytes)
RE: [AMBER] Amber10 Cuda compile failure Ross Walker (Mon Apr 12 2010 - 14:57:36 PDT)
1. 25.all.bz2 (742671 bytes)
Re: [AMBER] loadmol2 Segmentation fault FyD (Tue Apr 13 2010 - 03:51:11 PDT)
1. sustiva.jpg (63924 bytes)
[AMBER] regarding parameter file creation of dna-lig complex Asfa Ali (Tue Apr 13 2010 - 12:37:15 PDT)
1. tleap2_2h.in (190 bytes)
2. prp3.mol2_ (9263 bytes)
3. prp3.frcmod (3102 bytes)
4. l1-lap-com.pdb (53112 bytes)
Re: [AMBER] regarding parameter file creation of dna-lig complex Asfa Ali (Tue Apr 13 2010 - 21:40:45 PDT)
1. tleap1.in (177 bytes)
2. tleap2_2h.in_ (195 bytes)
Re: [AMBER] 1-4 EEL Jio M (Thu Apr 15 2010 - 23:32:36 PDT)
1. p11.out (8526 bytes)
2. p11_1.out (6610 bytes)
[AMBER] QM/MM cut problem aapeters.ncsu.edu (Tue Apr 20 2010 - 09:36:18 PDT)
1. junk.out (25035 bytes)
2. qmmm_region.pdb (8811 bytes)
3. J070.TI1.1.prm (270819 bytes)
4. K16qmmm.1.in (775 bytes)
[AMBER] Simulation of complex Asfa Ali (Wed Apr 21 2010 - 00:19:23 PDT)
1. l1-com.pdb (54535 bytes)
2. coot.pdb (4433 bytes)
3. prp.prepin (7982 bytes)
4. prp.frcmod (3035 bytes)
5. complex.pdb (54535 bytes)
6. leap.log (22067 bytes)
RE: [AMBER] Compiling pmemd (Amber 10) with OpenMPI, pathscale, etc. Ross Walker (Thu Apr 22 2010 - 16:23:37 PDT)
1. patch (2007 bytes)
RE: [AMBER] A possible pmemd bug Ross Walker (Thu Apr 22 2010 - 16:47:49 PDT)
1. bugfix.34 (3093 bytes)
[AMBER] Antechamber, GAFF and methylimidazole typing Ben Roberts (Fri Apr 23 2010 - 14:32:57 PDT)
1. his68-big-foldedf2.mol2 (1314 bytes)
Re: [AMBER] pmemd.cuda problem Levi Pierce (Sat Apr 24 2010 - 19:04:47 PDT)
1. cyc_99.prmtop (169948 bytes)
2. h7.rst (28208 bytes)
Re: [AMBER]Fortran runtime error: Bad value during integer read Ying Yang (Tue Apr 27 2010 - 19:53:44 PDT)
1. mol_vac.prmtop (1760 bytes)
2. _rdparm.f (57706 bytes)
3. sander_lig.1.out (2683 bytes)
4. sander_lig.in (368 bytes)
5. pbsa_lig.in (552 bytes)
RE: [AMBER] QM/MM cut problem Ross Walker (Thu Apr 29 2010 - 02:09:11 PDT)
1. bugfix.35 (2889 bytes)
[AMBER] Stability Calculation Using MMPBSA.py? Hopkins, Robert (Thu Apr 29 2010 - 12:36:45 PDT)
1. winmail.dat (0 bytes)
RE: [AMBER] Stability Calculation Using MMPBSA.py? Hopkins, Robert (Thu Apr 29 2010 - 13:24:31 PDT)
1. winmail.dat (0 bytes)

Amber Archive Apr 2010 by messages with attachments