Amber Archive May 2014 by messages with attachments

[AMBER] syntax error and nab2c failed when using NAB Dongshan Wei (Thu May 08 2014 - 02:23:18 PDT)
1. mel.prmtop (12515 bytes)
2. mel.pdb (1196 bytes)
[AMBER] sqm convergence failure Hannes Loeffler (Thu May 08 2014 - 03:16:06 PDT)
1. ZINC03814828.in (3239 bytes)
Re: [AMBER] sqm convergence failure Jason Swails (Thu May 08 2014 - 05:22:41 PDT)
1. zinc03814828.png (95051 bytes)
Re: [AMBER] sqm convergence failure hannes.loeffler.stfc.ac.uk (Thu May 08 2014 - 10:44:41 PDT)
1. sqm.pdb (3080 bytes)
[AMBER] Analysis of evecs.dat file Ibrahim Said (Fri May 09 2014 - 09:58:22 PDT)
1. 1.dat (18244 bytes)
Re: [AMBER] sqm convergence failure Hannes Loeffler (Mon May 12 2014 - 02:54:48 PDT)
1. ZINC03814828.tar.gz (67227 bytes)
2. ZINC03814838.tar.gz (63380 bytes)
3. ZINC03814826.tar.gz (94916 bytes)
Re: [AMBER] get sqm Error when run antechamber Biao Ma (Wed May 14 2014 - 19:36:16 PDT)
1. bashrc_mabiao (5423 bytes)
[AMBER] Error: Could not compile with NetCDF Fortran interface gfortran-4.7 and amber14 Ben.Cossins.ucb.com (Thu May 15 2014 - 04:22:44 PDT)
1. image001.jpg (4974 bytes)
[AMBER] acetylated lysine - OXT berin karaman (Fri May 16 2014 - 01:00:48 PDT)
1. full.pdb (5020 bytes)
2. peptide.mol2 (10675 bytes)
3. peptide.off (14799 bytes)
4. rest.pdb (3572 bytes)
5. ac-ext.frcmod (5083 bytes)
6. ac-ext.prep (3247 bytes)
7. extended.mol2 (3616 bytes)
Re: [AMBER] Analysis of minimization stage Valentina Romano (Fri May 16 2014 - 06:50:49 PDT)
1. AdeH.prmtop (14347 bytes)
2. AdeH.rst (559 bytes)
[AMBER] Attempting to modify Amber Nelson Max (Tue May 20 2014 - 17:47:39 PDT)
1. conjgrad.nab (653 bytes)
2. sff.c (78751 bytes)
3. sff.h (7348 bytes)
Re: [AMBER] compiling iAPBS and sander.APBS? Robert Konecny (Sun May 25 2014 - 19:44:05 PDT)
1. apbs.txt (814 bytes)
[AMBER] MMPBSA: Per Residue vs Pairwise decomposition Calculation Rodriguez, Yoel (Mon May 26 2014 - 18:01:44 PDT)
1. mmpbsa_py_per_resid_decomp.out (10859 bytes)
2. mmpbsa_py_pairwise_decomp.out (10856 bytes)
[AMBER] 3NKB5 王珍 (Tue May 27 2014 - 00:08:27 PDT)
1. 3NKB5.pdb (124585 bytes)
[AMBER] MMPBSA: Per Residue vs Pairwise decomposition Calculation(idecomp= 2 o idecomp=4) Rodriguez, Yoel (Tue May 27 2014 - 10:22:06 PDT)
1. mmpbsa_py_per_resid_decomp.out (10859 bytes)
2. mmpbsa_py_pairwise_decomp.out (10856 bytes)
Re: [AMBER] OpenMM Performance (was Re: in vacuo dynamics) Jason Swails (Tue May 27 2014 - 19:14:38 PDT)
1. performance_timing.dat (1135 bytes)
Re: [AMBER] 3NKB5 王珍 (Wed May 28 2014 - 18:17:00 PDT)
1. 1zih.pdb (20796 bytes)
[AMBER] protonate question 王珍 (Thu May 29 2014 - 17:45:24 PDT)
1. 1zih.pdb (20796 bytes)
Re: [AMBER] GTX780Ti consistent error "cudaMemcpy GpuBuffer::Download failed unspecified launch failure." Keiran Rowell (Thu May 29 2014 - 22:43:53 PDT)
1. nohup.out (167717 bytes)

Last message date: Sat May 31 2014 - 12:30:02 PDT
Archived on: Fri May 03 2024 - 05:54:46 PDT

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