Amber Archive Jun 2014: by messages with attachments

Re: [AMBER] error in plot of interaction energy in xmgrace Soumendranath Bhakat (Sun Jun 01 2014 - 13:24:11 PDT)
1. wil_both_m184v_allenergy.JPG (303426 bytes)
[AMBER] Regarding molecule's breaking during simulation. richa anand (Mon Jun 02 2014 - 04:52:09 PDT)
1. SIMULATION.pptx (500650 bytes)
[AMBER] mmpbsa.py zahra khatti (Mon Jun 02 2014 - 07:54:40 PDT)
1. _MMPBSA_pb.mdin (306 bytes)
Re: [AMBER] Error in cpptraj remlog command Daniel Roe (Tue Jun 03 2014 - 12:20:05 PDT)
1. repidx.jpg (588484 bytes)
[AMBER] MTKPP installation error Kshatresh Dutta Dubey (Tue Jun 03 2014 - 12:47:12 PDT)
1. install.log (2918 bytes)
Re: [AMBER] MTKPP installation error Kshatresh Dutta Dubey (Tue Jun 03 2014 - 13:04:09 PDT)
1. log (9252 bytes)
[AMBER] RDF Plot zahra khatti (Wed Jun 04 2014 - 08:04:57 PDT)
1. 06-04_19:22:08.png (104653 bytes)
[AMBER] Fw: RDF Plot zahra khatti (Wed Jun 04 2014 - 08:13:45 PDT)
1. 06-04_19:22:08.png (104653 bytes)
Re: [AMBER] MMPBSA error zahra khatti (Wed Jun 04 2014 - 11:43:38 PDT)
1. inpcrd.tar.gz (576738 bytes)
Re: [AMBER] Analysis of CHARMM DNA trajectory using nastruct Daniel Roe (Wed Jun 04 2014 - 12:06:06 PDT)
1. AxisType.mod.cpp (14511 bytes)
Re: [AMBER] MMPBSA error zahra khatti (Thu Jun 05 2014 - 00:28:06 PDT)
1. inpcrd.tar.gz (576738 bytes)
Re: [AMBER] Free Energy Calculation of Zn-containing protein-peptides using MMPBSA.py Senthil Natesan (Tue Jun 10 2014 - 11:08:01 PDT)
1. MMPBSA_complex.txt (33560 bytes)
[AMBER] restarting MDs generated in Amber10 with Amber12 Silvia Bonomo (Wed Jun 11 2014 - 01:52:29 PDT)
1. image001.gif (3657 bytes)
Re: [AMBER] QM/MMPBSA John Smith (Wed Jun 11 2014 - 09:53:15 PDT)
1. _MMPBSA_receptor_gb.mdout.0 (8692 bytes)
2. _MMPBSA_gb_qmmm_com.mdin (227 bytes)
3. _MMPBSA_gb_qmmm_lig.mdin (221 bytes)
4. _MMPBSA_gb_qmmm_rec.mdin (223 bytes)
5. protein.pdb (550316 bytes)
6. LIG.pdb (4538 bytes)
[AMBER] GLYCAM parameter ATOM TYPE Soumendranath Bhakat (Wed Jun 11 2014 - 11:54:15 PDT)
1. rec.pdb (81042 bytes)
[AMBER] Magnesium FATAL error Soumendranath Bhakat (Thu Jun 12 2014 - 01:46:00 PDT)
1. rec.pdb (348244 bytes)
Re: [AMBER] Query about QM/MM calculation using Amber/Gaussian interface Kshatresh Dutta Dubey (Fri Jun 13 2014 - 07:58:59 PDT)
1. old.gau_job.inp (312630 bytes)
2. mm.in (310 bytes)
[AMBER] sebomd and qmmm2 test failing in serial/parallel for Amber14 余青芬 (Sat Jun 14 2014 - 23:26:54 PDT)
1. sebomd_MNDO_dimethylether_serial_yu.rar (4161 bytes)
2. sebomd_DC_water32_parallel_yu.rar (6912 bytes)
Re: [AMBER] Derive charge of multiple molecules sunita gupta (Fri Jun 20 2014 - 22:29:14 PDT)
1. lig2.mol2 (4730 bytes)
[AMBER] tleap using GLYCAM force field Shreeramesh (Mon Jun 23 2014 - 05:00:49 PDT)
1. rec.pdb (6605 bytes)
Re: [AMBER] metal ion parameterisation problem Kshatresh Dutta Dubey (Mon Jun 23 2014 - 08:02:06 PDT)
1. MCPB.tar.bz2 (216138 bytes)
Re: [AMBER] metal ion parameterisation problem Pengfei Li (Mon Jun 23 2014 - 11:53:46 PDT)
1. protein_fixed_2.pdb (240826 bytes)
[AMBER] tleap for gammacyclodextrin-Reg. Shreeramesh (Tue Jun 24 2014 - 08:18:25 PDT)
1. rec.pdb (8972 bytes)
2. com_solvated.pdb (211450 bytes)
[AMBER] Fwd: problem while USING GLYCAM for Gammacyclodextrin-Reg. Shreeramesh (Thu Jun 26 2014 - 05:46:31 PDT)
1. rec.pdb (6988 bytes)
2. tleap.all (852 bytes)
3. com_solvated.pdb (211478 bytes)
[AMBER] No VDWAALS EEL in PB MMPBSA.py job JPB (Fri Jun 27 2014 - 08:27:25 PDT)
1. mmpbsa.in (201 bytes)
2. _MMPBSA_info (2956 bytes)
3. _MMPBSA_complex_pb.mdout.5 (319824 bytes)
4. FINAL_RESULTS_MMPBSA.dat (4643 bytes)
Re: [AMBER] Early termination of parallel MD Anna Bauß (Mon Jun 30 2014 - 01:32:04 PDT)
1. anna_bauss.vcf (348 bytes)

Amber Archive Jun 2014 by messages with attachments