Amber Archive Aug 2024: by messages with attachments

Re: [AMBER] cphstats processing of pH-REMD 'chunks' Nitin Kulhar via AMBER (Tue Aug 06 2024 - 09:36:50 PDT)
1. combined.png (27439 bytes)
2. s-1.png (38699 bytes)
[AMBER] Tleap error Prabir Khatua via AMBER (Wed Aug 07 2024 - 00:23:03 PDT)
1. esp.mol2 (3487 bytes)
2. esp.frcmod (889 bytes)
3. leap.log (21697 bytes)
4. tleap.in (204 bytes)
[AMBER] Error in ligand paramterisation in tleap Simran Modi via AMBER (Fri Aug 09 2024 - 03:23:13 PDT)
1. complex.pdb (462951 bytes)
2. t_leap.out (9818 bytes)
3. tleap.in (650 bytes)
4. tleap.out (9659 bytes)
5. tleap_1.out (10402 bytes)
[AMBER] parm10 and PARMCHK.DAT Atom Types Pye, Aaron Wesley via AMBER (Sat Aug 10 2024 - 05:40:04 PDT)
1. acp.mol2 (4888 bytes)
Re: [AMBER] finddgref.py error with manually added titratable ligand Nitin Kulhar via AMBER (Mon Aug 12 2024 - 08:59:24 PDT)
1. LIG.cpin (864 bytes)
[AMBER] illegal memory access Alois Zdrha via AMBER (Tue Aug 13 2024 - 05:01:55 PDT)
1. md_GaMD_500ns.in (592 bytes)
2. Amber_MD_PPI_GaMD_500ns.sh (1939 bytes)
[AMBER] Trouble Calculating Nucleic Pseudo-Torsions Eta and Theta (η-θ) w/ CPPTRAJ Warren, Kyle Benjamin via AMBER (Fri Aug 16 2024 - 07:52:43 PDT)
1. 08-16_14-46-04.png (212138 bytes)
Re: [AMBER] FETookit analysis issue: Kankana Bhattacharjee via AMBER (Fri Aug 16 2024 - 08:17:11 PDT)
1. DiscoverEdges.py (1586 bytes)
[AMBER] Fwd: modifying colvars Gard Nelson via AMBER (Fri Aug 16 2024 - 15:30:18 PDT)
1. mdin (357 bytes)
2. cv_pmd.in (613 bytes)
3. nfe_colvar.F90 (405616 bytes)
Re: [AMBER] Error in ligand paramterisation in tleap Simran Modi via AMBER (Tue Aug 20 2024 - 01:33:56 PDT)
1. leap_complex.out (4799 bytes)
2. complex.pdb (459089 bytes)
[AMBER] Regarding placement of periodic box Natesan Mani via AMBER (Sat Aug 24 2024 - 10:59:28 PDT)
1. Waterbox.png (375930 bytes)
[AMBER] Error to run constant pH replica exchange in explicit solvent in amber18 Dulal Mondal via AMBER (Mon Aug 26 2024 - 10:16:34 PDT)
1. cpin.rep.032 (28708 bytes)
Re: [AMBER] Lone pair treatment AMBER24 Juraj Dobias via AMBER (Tue Aug 27 2024 - 02:46:39 PDT)
1. createRules.py (3496 bytes)
[AMBER] PCA on Unmodified and Modified Nucleobases within RNA: Different Ribose Atom Ordering Warren, Kyle Benjamin via AMBER (Tue Aug 27 2024 - 10:12:03 PDT)
1. 7cc9-456c-ad02-388370f290d1.png (186141 bytes)
[AMBER] Fwd: TI calculation using pmemd Tamalika Ash via AMBER (Wed Aug 28 2024 - 08:55:12 PDT)
1. AMBER_GPU.o29907570 (3724 bytes)
[AMBER] Computing free energy of binding from advanced TI calculation: Kankana Bhattacharjee via AMBER (Wed Aug 28 2024 - 22:27:45 PDT)
1. DiscoverEdges.py (1576 bytes)
[AMBER] About making Amber code a more standard Vlad via AMBER (Thu Aug 29 2024 - 16:37:41 PDT)
1. amber24.patch (8624 bytes)

Amber Archive Aug 2024 by messages with attachments