Amber Archive Oct 2016: by messages with attachments

[AMBER] SHAKE problem ABHIJEET CHOWDHURY (Sat Oct 01 2016 - 04:40:07 PDT)
1. mi_eq14.out (37569 bytes)
[AMBER] WHAM_ANALYSIS Thakur, Abhishek (Mon Oct 03 2016 - 12:49:46 PDT)
1. WHAM.xlsx (47344 bytes)
2. meta_2.dat (425 bytes)
3. meta.dat (375 bytes)
Re: [AMBER] AMBER Digest, Vol 1717, Issue 1 xwnail2003.163.com (Tue Oct 04 2016 - 15:50:45 PDT)
1. InsertPic_.png (339338 bytes)
[AMBER] Creating an AMBER input to Gaussian Aseel Bala (Thu Oct 06 2016 - 09:27:00 PDT)
1. frame3302.inpcrd (145912 bytes)
[AMBER] AF-NMR (Shifts5.1) for Nonstandard Residue Eleftherios A P Lambros (Thu Oct 06 2016 - 18:42:06 PDT)
1. sample.pqr (20803 bytes)
2. afnmr (15470 bytes)
[AMBER] MMPBSA results with Amber 12 versus Amber 16 Vlad Cojocaru (Wed Oct 12 2016 - 01:31:57 PDT)
1. amber12_mmpbsa.out (6066 bytes)
2. amber16_mmpbsa.out (6066 bytes)
[AMBER] Parmchk2 - Atom type of CX does not shown up in PARMCHK.DAT Miha Purg (Thu Oct 13 2016 - 08:42:00 PDT)
1. FGly_deprot.prepin (1192 bytes)
Re: [AMBER] MMPBSA results with Amber 12 versus Amber 16 Vlad Cojocaru (Thu Oct 13 2016 - 08:43:47 PDT)
1. amber14_mmpbsa.out (6066 bytes)
[AMBER] LEaP error Paul Meister (Sun Oct 16 2016 - 13:09:29 PDT)
1. ATP.frcmod (14624 bytes)
2. ATP.prep (3734 bytes)
[AMBER] heating step: volume, density and pressure plots. Saman Yousuf ali (Wed Oct 19 2016 - 00:54:45 PDT)
1. summaryPRES.png (7243 bytes)
2. Volume.png (5519 bytes)
3. Density.png (5520 bytes)
Re: [AMBER] heating step: volume, density and pressure plots. ruqaiya khalil (Wed Oct 19 2016 - 10:30:19 PDT)
1. summaryPRES.png (7243 bytes)
2. Volume.png (5519 bytes)
3. Density.png (5520 bytes)
Re: [AMBER] frcmod file error Thakur, Abhishek (Thu Oct 20 2016 - 07:46:03 PDT)
1. 2.pdb (11224 bytes)
Re: [AMBER] frcmod file error Thakur, Abhishek (Thu Oct 20 2016 - 09:29:19 PDT)
1. leap.log (9784 bytes)
2. peptide.pdb (9126 bytes)
[AMBER] uneven bond formed after cyclization of peptide Thakur, Abhishek (Thu Oct 20 2016 - 16:32:57 PDT)
1. pep.pdb (9863 bytes)
Re: [AMBER] heating step: volume, density and pressure plots. Ruth Helena Tichauer (Fri Oct 21 2016 - 02:52:04 PDT)
1. process_mdout.perl (6777 bytes)
Re: [AMBER] frcmod file error Hector A. Baldoni (Fri Oct 21 2016 - 08:42:29 PDT)
1. Cyclopeptide.rar (1286 bytes)
[AMBER] The error of 'RESTARTED DUE to LINMIN FAILURE' and the 'cudaFree GpuBuffer::Deallocate failed unspecified launch failure' windy (Fri Oct 21 2016 - 23:09:26 PDT)
1. IHP.frcmod (67 bytes)
2. IHP.prepi (4300 bytes)
Re: [AMBER] The error of 'RESTARTED DUE to LINMIN FAILURE' and the 'cudaFree GpuBuffer::Deallocate failed unspecified launch failure' windy (Sat Oct 22 2016 - 02:03:01 PDT)
1. ihp_init.pdb (3916 bytes)
2. ihp_min.pdb (3915 bytes)
[AMBER] Setting MM-PBSA script Jag Silwal (Mon Oct 24 2016 - 11:03:57 PDT)
1. image.png (4385 bytes)
[AMBER] Gaussian through sander-cutoffs Aseel Bala (Mon Oct 24 2016 - 12:11:44 PDT)
1. f3302c2.inpcrd (165506 bytes)
2. f3302c4.inpcrd (165506 bytes)
3. qm2.out (14301 bytes)
4. qm4.out (9342 bytes)
[AMBER] REMD hang without error 宁璐璐 (Sun Oct 30 2016 - 19:37:06 PDT)
1. Unnamed_QQ_Screenshot20161031103712.png (74276 bytes)
[AMBER] deal with organometaliic with MCPB.py 杨满意 (Mon Oct 31 2016 - 03:24:44 PDT)
1. organometallic_small_opt.fchk (131901 bytes)
2. organometallic_small_fc.log (43315 bytes)
3. organometallic_large_mk.log (36981 bytes)
4. ORG.mol2 (1776 bytes)
5. organometallic.pdb (1458 bytes)
6. ORG.pdb (880 bytes)
7. CO.mol2 (281 bytes)
8. ORG.frcmod (222 bytes)
9. organometallic.in (139 bytes)
10. CO.pdb (55 bytes)

Amber Archive Oct 2016 by messages with attachments