Amber Archive Jan 2018: by messages with attachments

[AMBER] REMD job stops on loadleveler Andreas Tosstorff (Mon Jan 08 2018 - 11:56:21 PST)
1. LLEXE (813 bytes)
2. MDOUT01 (10889 bytes)
3. MDOUT64 (10889 bytes)
4. OUTPUT (470 bytes)
5. REMLOG (23024 bytes)
6. ERROR.txt (7384 bytes)
[AMBER] Error during the MMPBSA calculation -reg. Jeyaram R A (Mon Jan 08 2018 - 20:34:04 PST)
1. MMPBSA.tar.gz (477123 bytes)
Re: [AMBER] constant pH md Maciej Maciejczyk (Thu Jan 11 2018 - 04:52:16 PST)
1. eq.png (46700 bytes)
2. mdrun.png (46273 bytes)
Re: [AMBER] error 12-6-4 LJ with the last update (November 2017) Davide Sala (Thu Jan 11 2018 - 05:49:23 PST)
1. prod45.out (6186 bytes)
[AMBER] MD run saving only 250 frames Paul Meister (Tue Jan 16 2018 - 11:58:00 PST)
1. md.in (229 bytes)
2. md.bash (580 bytes)
Re: [AMBER] Reorienting the protein during simulation Ahmed Mashaly (Fri Jan 19 2018 - 08:25:22 PST)
1. box_error.png (211874 bytes)
2. oct.png (203907 bytes)
Re: [AMBER] Installation - NetCDF C compile failed Jiří Dluhoš (Fri Jan 19 2018 - 10:35:27 PST)
1. netcdf.c.compile.log (49464 bytes)
2. output.txt (1543 bytes)
[AMBER] fatty acid ligand comes out of binding site during md. Saman Yousuf ali (Sat Jan 20 2018 - 05:43:11 PST)
1. protein.png (144491 bytes)
[AMBER] PROBLEM ENCOUNTERED WHILE UNDERGOING TUTUORIAL FOR ROOM TEMPERATURE IONIC LIQUID. Suman Bhaumik (Sun Jan 21 2018 - 01:46:05 PST)
1. acn.mol2 (748 bytes)
2. acn.pdb (416 bytes)
3. bf4.mol2 (653 bytes)
4. bf4.pdb (979 bytes)
5. bmi.mol2 (2528 bytes)
6. bmi.pdb (4347 bytes)
7. commands.in (311 bytes)
8. input.inp (474 bytes)
9. ionic2.pdb (322898 bytes)
Re: [AMBER] Regarding error in preparation of HEME via MCPB.py Aashish Bhatt (Mon Jan 22 2018 - 03:33:43 PST)
1. error.png (114604 bytes)
[AMBER] How to perform Newton-Raphson minimization to protein 巩梦雪 (Mon Jan 22 2018 - 23:30:22 PST)
1. 1h22_9.0.pdb (98425 bytes)
2. 1h22_9.0.prmtop (628978 bytes)
3. 2_9.nab (689 bytes)
[AMBER] Amber16+AT17: Several checks failing w/Intel Parallel Studio XE 2018.1 Patrice Peterson (Tue Jan 23 2018 - 12:18:30 PST)
1. smime.p7s (4968 bytes)
Re: [AMBER] Amber16+AT17: Several checks failing w/Intel Parallel Studio XE 2018.1 Patrice Peterson (Tue Jan 23 2018 - 12:24:20 PST)
1. smime.p7s (4968 bytes)
Re: [AMBER] Amber16+AT17: Several checks failing w/Intel Parallel Studio XE 2018.1 Patrice Peterson (Tue Jan 23 2018 - 12:55:00 PST)
1. smime.p7s (4968 bytes)
[AMBER] Protonated cytosine and adenine: Parameter file was not saved Amen Shamim (Thu Jan 25 2018 - 05:15:28 PST)
1. leap.log (15568 bytes)
2. motif.pdb (21031 bytes)

Amber Archive Jan 2018 by messages with attachments