Amber Archive Nov 2019 by messages with attachments

[AMBER] velocity autocorrelation Ajeet Kumar Yadav (Sun Nov 03 2019 - 10:00:28 PST)
1. paper.png (260240 bytes)
2. cpptraj_vacf.jpg (85535 bytes)
Re: [AMBER] Problem in Leap PDB Reading Robert Molt (Sun Nov 03 2019 - 14:25:08 PST)
1. edited.pdb (254989 bytes)
Re: [AMBER] Parameter file GTP or GMP containing tRNA David A Case (Mon Nov 04 2019 - 04:36:17 PST)
1. terminal_monophosphateG.off (5436 bytes)
[AMBER] mmbpsa.py error Alen Ahmetovic (Tue Nov 05 2019 - 16:25:26 PST)
1. install3.log (99028 bytes)
2. test.log (31852 bytes)
[AMBER] tleap error MYRIAN TORRES RICO (Fri Nov 08 2019 - 03:31:45 PST)
1. ptn3rig.pdb (79495 bytes)
2. ptn8rig.pdb (79426 bytes)
Re: [AMBER] How can I calculate dihedral distribution through CPPTRAJ 조준범 (Tue Nov 12 2019 - 00:16:39 PST)
1. image.png (32521 bytes)
[AMBER] Modification of gaff 조준범 (Tue Nov 12 2019 - 19:02:10 PST)
1. image.png (6817 bytes)
[AMBER] Workshop on Free Energy calculations in Muenster March 11-13 2020 Vlad Cojocaru (Thu Nov 14 2019 - 02:41:29 PST)
1. FEW2020_Flyer.pdf (297376 bytes)
[AMBER] Charge neutrality in QM/MM system James Kress (Thu Nov 14 2019 - 06:46:21 PST)
1. QMMM.zip (526526 bytes)
[AMBER] There is an bug in how Amber preserves charge neutrality in QM/MM system when ORCA is the targeted QM tool. James Kress (Sat Nov 16 2019 - 08:08:40 PST)
1. QMMM.zip (526526 bytes)
[AMBER] Error in themodynamic integration with PMEMD.CUDA HOCHEOL LIM (Mon Nov 18 2019 - 04:37:49 PST)
1. ti001.out (11535 bytes)
2. heat.in (649 bytes)
3. heat.out (48421 bytes)
4. min.in (285 bytes)
5. min.out (36445 bytes)
6. ti.in (568 bytes)
[AMBER] Conformation of NEB end states changing during 1HEAT Madhur Aggarwal (Mon Nov 18 2019 - 09:09:59 PST)
1. explicit.1heat.in (661 bytes)
2. implicit.1heat.in (722 bytes)
Re: [AMBER] Conformation of NEB end states changing during 1HEAT Madhur Aggarwal (Mon Nov 18 2019 - 11:44:29 PST)
1. files.zip (648664 bytes)
[AMBER] Charge neutrality in QM/MM system James Kress (Mon Nov 18 2019 - 15:13:42 PST)
1. qc_job.inp (570849 bytes)
2. qc_sample.out (53095 bytes)
3. qc_sample.in (385 bytes)
[AMBER] Problem in generating the .rst file Airy Sanjeev (Mon Nov 18 2019 - 21:44:33 PST)
1. output_file.png (16498 bytes)
Re: [AMBER] Conformation of NEB end states changing during 1HEAT Madhur Aggarwal (Wed Nov 20 2019 - 00:15:46 PST)
1. files.zip (219844 bytes)
[AMBER] Fwd: Error in PMEMD installation with MPI Rahul Verma (Wed Nov 20 2019 - 19:42:30 PST)
1. config.log (3605 bytes)
2. PMEMD_Error.png (146354 bytes)
Re: [AMBER] Force-field with only Bond parameters Stefano Motta (Thu Nov 21 2019 - 02:48:57 PST)
1. leap.log (717055 bytes)
Re: [AMBER] Force-field with only Bond parameters Stefano Motta (Thu Nov 21 2019 - 03:12:33 PST)
1. leap.log (526761 bytes)
Re: [AMBER] Force-field with only Bond parameters Stefano Motta (Thu Nov 21 2019 - 03:27:39 PST)
1. leap.log (500559 bytes)
[AMBER] Error in themodynamic integration with PMEMD.CUDA HOCHEOL LIM (Thu Nov 21 2019 - 07:06:28 PST)
1. ti001.out (11535 bytes)
2. min.out (36445 bytes)
3. heat.in (649 bytes)
4. heat.out (48421 bytes)
5. ti.in (568 bytes)
6. min.in (285 bytes)
[AMBER] Error in themodynamic integration with PMEMD.CUDA HOCHEOL LIM (Thu Nov 21 2019 - 07:32:29 PST)
1. errorinthemodynamicintegrationwithpmemd_cuda.zip (20187 bytes)
Re: [AMBER] antechamber QM calculation/qmcharge error Rui Chen (Thu Nov 21 2019 - 08:48:38 PST)
1. 6058_rep0_pose1.pdb (3186 bytes)
[AMBER] Tleap-complex PDB problem Rui Chen (Tue Nov 26 2019 - 17:52:10 PST)
1. 6058_pose1.pdb (579407 bytes)
Re: [AMBER] Tleap-complex PDB problem Rui Chen (Wed Nov 27 2019 - 14:01:40 PST)
1. files.zip (152677 bytes)

Last message date: Sat Nov 30 2019 - 09:00:01 PST
Archived on: Fri Dec 20 2024 - 05:55:55 PST

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