Amber Archive Aug 2012 by messages with attachments

475 messages: Starting Tue Jul 31 2012 - 20:30:03 PDT, Ending Fri Aug 31 2012 - 16:00:03 PDT
This period: Most recent messages
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Re: [AMBER] frcmod and lib files fro Cadmium Kong, Ren (Wed Aug 01 2012 - 13:39:20 PDT)
1. metals.dat (188 bytes)
2. metals.prp (652 bytes)
Re: [AMBER] non integer charge in antechamber generated mol2 file Raik Grünberg (Sat Aug 04 2012 - 19:38:18 PDT)
1. correct_charges.py (1137 bytes)
Re: [AMBER] Problems parameterizing water/ZN active site with MKT++ Ben Roberts (Sun Aug 12 2012 - 02:48:08 PDT)
1. smime.p7s (4373 bytes)
Re: [AMBER] TI with softcore at lambda=0 or 1? Liu Denis (Sun Aug 12 2012 - 08:01:33 PDT)
1. ti_null.zip (66735 bytes)
[AMBER] nmode - calculation of vibrational frequencies Svetlana Oard (Fri Aug 17 2012 - 09:04:33 PDT)
1. nmode.in (102 bytes)
2. nmode2.in (79 bytes)
3. hcn_nmode.out (169830 bytes)
4. hcn_nmode2.out (2007 bytes)
[AMBER] transition metal system works on pmemd crashes on pmemd.cuda Patrick von Glehn (Mon Aug 20 2012 - 16:37:41 PDT)
1. B12_for_mail.zip (702930 bytes)
[AMBER] problem w/ radial results E. Nihal Korkmaz (Wed Aug 22 2012 - 14:23:04 PDT)
1. 10c1Cl1_carnal.xmgr (5400 bytes)
2. 10c1Cl1_standard.xmgr (5400 bytes)
3. 10c1Cl1_volume.xmgr (6208 bytes)
[AMBER] ptraj: msd with diffusion command Bala subramanian (Thu Aug 23 2012 - 07:41:45 PDT)
1. OUPUT (5624 bytes)
Re: [AMBER] Diffenent EPB in MMPBSA result with Qin Cai (Thu Aug 23 2012 - 10:21:24 PDT)
1. pbsa.patch (1184 bytes)
[AMBER] parallel run error najmul arfin (Sun Aug 26 2012 - 22:04:43 PDT)
1. test_2p.dat (36676 bytes)
2. test_4p.dat (34624 bytes)
3. test_6p.dat (7422 bytes)
4. test_8p.dat (30627 bytes)
Re: [AMBER] Decomposing the free energy contributions to the binding free energy Deák Robert (Mon Aug 27 2012 - 12:52:12 PDT)
1. _MMPBSA_complex_gb.mdout.0 (129819 bytes)
2. progress.log (700 bytes)
Re: [AMBER] Amber12 Configuring NetCDF or fftw3 or MTK++ hang Ben Roberts (Wed Aug 29 2012 - 15:54:50 PDT)
1. smime.p7s (2617 bytes)
Re: [AMBER] Dummy atom and PMEMD Ali M. Naserian-Nik (Fri Aug 31 2012 - 00:20:57 PDT)
1. dummy.rar (355053 bytes)
Re: [AMBER] ptraj: msd with diffusion command Bala subramanian (Fri Aug 31 2012 - 10:47:14 PDT)
1. MDA.png (18136 bytes)