Amber Archive Jan 2024 by messages with attachments

159 messages: Starting Sun Dec 31 2023 - 08:30:02 PST, Ending Wed Jan 31 2024 - 11:30:02 PST
This period: Most recent messages
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[AMBER] SCF optimization is on "repeat" Ralph Roberts via AMBER (Wed Jan 03 2024 - 13:28:00 PST)
1. job4_4.inp (1733 bytes)
[AMBER] GPU bug for replica MD with pmemd.cuda.MPI Zhenquan Hu via AMBER (Tue Jan 16 2024 - 17:26:57 PST)
1. gpuinfo02.png (88006 bytes)
2. gpuinfo01.png (59848 bytes)
Re: [AMBER] GPU bug for replica MD with pmemd.cuda.MPI Zhenquan Hu via AMBER (Tue Jan 16 2024 - 19:18:17 PST)
1. gpuinfo02.png (88006 bytes)
2. gpuinfo01.png (59848 bytes)
[AMBER] Questions about paramfit Yang Wei via AMBER (Wed Jan 17 2024 - 07:43:16 PST)
1. initial_fit.out (53942 bytes)
2. fitted_params.frcmod (1474 bytes)
Re: [AMBER] GPU bug for replica MD with pmemd.cuda.MPI Zhenquan Hu via AMBER (Fri Jan 19 2024 - 17:05:48 PST)
1. htop.png (100222 bytes)
2. smi-01.png (132778 bytes)
3. smi-02.png (90057 bytes)
[AMBER] Increased Compactness of Protein-Protein Complex in NVT to NPT Ensemble zhangxiaochun via AMBER (Sun Jan 21 2024 - 23:46:47 PST)
1. heat1.in (1372 bytes)
2. heat2.in (732 bytes)
3. antibody.png (709504 bytes)
Re: [AMBER] fatal error: Windows.h: No such file or directory K A SIVASANKER via AMBER (Mon Jan 22 2024 - 21:08:40 PST)
1. CMakeLists.txt (10248 bytes)
[AMBER] cpptraj: post-threatment of the PBC for membrane system Enrico Martinez via AMBER (Wed Jan 24 2024 - 08:52:44 PST)
1. test_gpcr.png (250005 bytes)
[AMBER] QUICK QM/MM problem/bug Juraj Dobias via AMBER (Wed Jan 31 2024 - 01:33:37 PST)
1. quick.out (6203 bytes)
2. min_qm.out (15283 bytes)
3. min_qm.in (407 bytes)
4. 5679289.out (752 bytes)
[AMBER] MMPBSA.py reports ESCF for receptor when only ligand is chosen as QM region CA Mattelaer via AMBER (Wed Jan 31 2024 - 02:09:18 PST)
1. FINAL_RESULTS_MMPBSA.dat (5680 bytes)
2. _MMPBSA_receptor_gb.mdout.0 (63805 bytes)
3. _MMPBSA_complex_gb.mdout.0 (75185 bytes)