Amber Archive May 2024 by messages with attachments

141 messages: Starting Wed May 01 2024 - 09:30:02 PDT, Ending Fri May 31 2024 - 14:00:02 PDT
This period: Most recent messages
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Re: [AMBER] Interpretation of Native contacts analysis output in cpptraj Shah, Tejas V. via AMBER (Wed May 01 2024 - 13:30:37 PDT)
1. Contact.sh (5509 bytes)
2. Contact_Analysis.sh (4727 bytes)
[AMBER] Problems with amber24 installation Elvis Martis via AMBER (Fri May 03 2024 - 03:28:29 PDT)
1. cmake.log (31897 bytes)
[AMBER] Atom type not found for RNA Kavinda Kashi Juliyan Gunasinghe via AMBER (Fri May 03 2024 - 21:36:57 PDT)
1. 2miy_new.pdb (99732 bytes)
2. leap.log (16069 bytes)
[AMBER] Does pdb4amber take care of protonation states? Abdelrahman, Noureen via AMBER (Mon May 06 2024 - 12:35:32 PDT)
1. 1EMA.pdb (191403 bytes)
2. gfp.pdb (278559 bytes)
[AMBER] Problems compiling with openHPC netcdf/-fortran Martin Juhás via AMBER (Tue May 07 2024 - 07:32:52 PDT)
1. image001.jpg (318835 bytes)
[AMBER] Runtime errors when using nmropt restraints Pye, Aaron Wesley via AMBER (Thu May 09 2024 - 04:56:32 PDT)
1. 11_production.in (412 bytes)
2. distance.restraint (218 bytes)
3. error.png (21851 bytes)
[AMBER] printcharges using Amber24 GFN2-xtB method Niven Singh via AMBER (Thu May 09 2024 - 14:34:40 PDT)
1. amber24_qmmm_test_run.zip (15506 bytes)
[AMBER] Errors using the ZAFF Modeling Tutorials with Center ID 4 saverio lemme via AMBER (Fri May 10 2024 - 01:43:40 PDT)
1. tleap_1.log (20550 bytes)
2. image_ZF.png (84700 bytes)
3. example_ZAFF.pdb (337898 bytes)
[AMBER] tleap can't distinguish two protein chains even though I used TER Abdelrahman, Noureen via AMBER (Fri May 10 2024 - 14:59:32 PDT)
1. 7uqa_clean.pdb (163219 bytes)
Re: [AMBER] [EXTERNAL] Re: Amber22/AmberTools23: Enabling of libtorch & cudnn libraries breaks pbsa binaries Yongxian Wu via AMBER (Sat May 11 2024 - 19:47:19 PDT)
1. 1.png (258333 bytes)
2. 2.png (69180 bytes)
3. 3.png (227847 bytes)
Re: [AMBER] [EXTERNAL] Re: Amber22/AmberTools23: Enabling of libtorch & cudnn libraries breaks pbsa binaries Chakrabarti, Mayukh \(NIH/NCI\) \[C\] via AMBER (Mon May 13 2024 - 14:36:01 PDT)
1. 1.png (258333 bytes)
2. 2.png (69180 bytes)
3. 3.png (227847 bytes)
[AMBER] TIP 3P IONS Ramírez, Gustavo via AMBER (Fri May 17 2024 - 09:13:14 PDT)
1. Captura_de_pantalla__52_.png (294348 bytes)
[AMBER] Suspicion pKa shift in Constant pH Molecular Dynamics simulation Abuhasan, Osama via AMBER (Fri May 24 2024 - 02:56:33 PDT)
1. 3xxmqspf.png (13330 bytes)