Amber Archive Jul 2014 by messages with attachments

Re: [AMBER] Setting up z-constraint Pierpaolo Cacciotto (Tue Jul 01 2014 - 03:22:17 PDT)
1. EtotVsTime.dat (101082 bytes)
2. nve.in (340 bytes)
[AMBER] Cuda tests failure on GeForce GTX 780 Serzhan Sakipov (Tue Jul 01 2014 - 09:17:10 PDT)
1. GTX_780_0.diff (5349 bytes)
2. deviceQuery.log (6242 bytes)
3. GTX_780_0.log (29041 bytes)
4. GTX_780_2.diff (5349 bytes)
5. GTX_780_2.log (29041 bytes)
[AMBER] RESP fitting with group restraint Niels Geudens (Tue Jul 08 2014 - 06:08:17 PDT)
1. ester_orig_resp.mol2__size_2840 (2726 bytes)
2. resp.in__size_811 (812 bytes)
[AMBER] Orbital Hessian Not Positive Definite Error Malachi Phillips (Tue Jul 08 2014 - 14:49:17 PDT)
1. Files.zip (30120 bytes)
[AMBER] Finding a good REMD temperature ladder Eugene Yedvabny (Wed Jul 09 2014 - 11:01:39 PDT)
1. Plot_try1.eps (172784 bytes)
2. Plot_try2.eps (245667 bytes)
[AMBER] Free Binding Energy Calculation Him Shweta (Thu Jul 10 2014 - 05:58:01 PDT)
1. FINAL_RESULTS_MMPBSA.dat (10821 bytes)
Re: [AMBER] entropy Calculation Him Shweta (Thu Jul 10 2014 - 09:30:56 PDT)
1. _MMPBSA_complex_nm.out.0 (301873 bytes)
2. _MMPBSA_ligand_nm.out.0 (23803 bytes)
3. _MMPBSA_receptor_nm.out.0 (286730 bytes)
4. FINAL_RESULTS_MMPBSA.dat (3347 bytes)
Re: [AMBER] parmchk2 segfaults Sushil Mishra (Fri Jul 11 2014 - 01:41:28 PDT)
1. lig.mol2 (2567 bytes)
[AMBER] graph energy check after minimization amor san juan (Fri Jul 11 2014 - 11:59:47 PDT)
1. minim1_energy.png (39451 bytes)
2. minim2_energy.png (42435 bytes)
3. minim3_energy.png (45500 bytes)
[AMBER] cuda.test errors Jonathan Gough (Fri Jul 11 2014 - 14:53:28 PDT)
1. 07-11_17-34-40.diff (18318 bytes)
2. 07-11_17-34-40.log (28113 bytes)
[AMBER] coordinate and topology files using tleap from RED server output files Iqbal, Muhammad Sajid (Mon Jul 14 2014 - 14:17:40 PDT)
1. P14815.tar.bz2 (489287 bytes)
Re: [AMBER] Error output file Soumendranath Bhakat (Tue Jul 15 2014 - 01:51:27 PDT)
1. inputs_global.zip (4538 bytes)
[AMBER] Problem with atommap in cpptraj Rajeswari A. (Wed Jul 16 2014 - 07:04:15 PDT)
1. atommap.log (175616 bytes)
[AMBER] Error installing Ambertools on Centos 6.3 and open suse 12.3 Charu Suri (Thu Jul 17 2014 - 05:45:58 PDT)
1. out_terminal.log (364798 bytes)
Re: [AMBER] memory allocation error for *bond Vishal Nemaysh (Sat Jul 19 2014 - 09:36:00 PDT)
1. DNA.mol2 (51513 bytes)
[AMBER] memory allocation error for *bond Vishal Nemaysh (Sun Jul 20 2014 - 02:38:17 PDT)
1. DNA.mol2 (51513 bytes)
[AMBER] error in md simulation in pmemd.cuda.MPI Subrata Paul (Mon Jul 21 2014 - 07:07:05 PDT)
1. amber.pdf (25121 bytes)
[AMBER] Fwd: error in md simulation in pmemd.cuda.MPI Subrata Paul (Mon Jul 21 2014 - 07:10:16 PDT)
1. amber.pdf (25121 bytes)
Re: [AMBER] Amber12 CUDA problems Lorenzo Gontrani (Mon Jul 21 2014 - 07:20:25 PDT)
1. cudaerr.tgz (3276 bytes)
[AMBER] Unable to compile cuda version of amber14 Manikanthan Bhavaraju (Tue Jul 22 2014 - 12:45:48 PDT)
1. cuda.log (51818 bytes)
[AMBER] NONBONDED_PARM_INDEX Him Shweta (Tue Jul 29 2014 - 00:37:39 PDT)
1. water.prmtop (7931 bytes)

Last message date: Thu Jul 31 2014 - 21:00:03 PDT
Archived on: Fri Nov 15 2024 - 05:55:02 PST

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