Amber Archive Feb 2021: by messages with attachments

Re: [AMBER] Non zero ligand warning Ayesha Fatima (Sun Jan 31 2021 - 08:12:55 PST)
1. complex.pdb (213453 bytes)
[AMBER] Solution to the replica exchange SGLD restart bug Charo del Genio (Mon Feb 01 2021 - 13:40:41 PST)
1. getcor.patch (4737 bytes)
2. remd.patch (1506 bytes)
3. sander.patch (2077 bytes)
[AMBER] problem deriving implicit polarised charges charges with mdgx Luis Simon (Fri Feb 05 2021 - 13:10:59 PST)
1. smime.p7s (4459 bytes)
Re: [AMBER] problem deriving implicit polarised charges charges with mdgx Luis Simon (Sun Feb 07 2021 - 13:29:15 PST)
1. smime.p7s (4459 bytes)
[AMBER] mdgx ipolQ charges of a charged residue Luis Simon (Mon Feb 08 2021 - 01:23:05 PST)
1. smime.p7s (4459 bytes)
[AMBER] leap hangs on dihedral in frcmod? Kenneth Huang (Thu Feb 11 2021 - 14:08:58 PST)
1. frcmod.ic5 (301 bytes)
[AMBER] Fwd: MMPBSA Error Sadaf Rani (Fri Feb 12 2021 - 05:13:17 PST)
1. mmpbsa.in (198 bytes)
2. _MMPBSA_complex_gb.mdout.0 (5217 bytes)
[AMBER] Error while setting up constant pH MD simulations Yashraj Kulkarni (Sat Feb 13 2021 - 06:55:57 PST)
1. smime.p7s (1868 bytes)
Re: [AMBER] tLeap, Fatal: Atom does not have a type David A Case (Tue Feb 16 2021 - 05:13:40 PST)
1. modify_pdb (1368 bytes)
[AMBER] GaMD output (gamd.log) file analysis jacob wick (Fri Feb 19 2021 - 01:08:20 PST)
1. gamd1.log (6004 bytes)
[AMBER] Sufficiently equilibrated or not Delwakkada Liyanage, Senal Dinuka (Sat Feb 20 2021 - 11:17:14 PST)
1. equil100ns.png (9036 bytes)
Re: [AMBER] Sufficiently equilibrated or not Delwakkada Liyanage, Senal Dinuka (Sat Feb 20 2021 - 18:33:52 PST)
1. image.png (206972 bytes)
2. image.png (73093 bytes)
[AMBER] Fwd: GaMD output (gamd.log) file analysis jacob wick (Sun Feb 21 2021 - 00:51:31 PST)
1. gamd1.log (6004 bytes)
[AMBER] Odd number of electrons divyabharathi korlepara (Mon Feb 22 2021 - 05:57:27 PST)
1. 911_5hn9.jpg (17607 bytes)
Re: [AMBER] Sufficiently equilibrated or not Delwakkada Liyanage, Senal Dinuka (Mon Feb 22 2021 - 09:27:01 PST)
1. rmsd.png (11814 bytes)
[AMBER] Regarding restarting of Gaussian Accelerated MD. Sruthi Sudhakar (Mon Feb 22 2021 - 20:39:04 PST)
1. gamd.in (359 bytes)
Re: [AMBER] Odd number of electrons divyabharathi korlepara (Tue Feb 23 2021 - 20:43:25 PST)
1. ligand.pdb (10191 bytes)
2. sqm.out (796 bytes)
Re: [AMBER] Odd number of electrons Gustaf Olsson (Wed Feb 24 2021 - 00:08:47 PST)
1. ligand_clean_h.mol2 (6908 bytes)
2. mod.pdb (9690 bytes)
3. sqm.in (3502 bytes)
4. sqm.out (15463 bytes)
5. sqm.pdb (4960 bytes)
[AMBER] MDGX charge fitting with some charges fixed or restrained Luis Simon (Wed Feb 24 2021 - 00:34:30 PST)
1. smime.p7s (4459 bytes)
Re: [AMBER] [lsimon.usal.es: MDGX charge fitting with some charges fixed or restrained] Luis Simon (Wed Feb 24 2021 - 09:20:24 PST)
1. smime.p7s (4459 bytes)
[AMBER] AmberTools20 parallel test errors Alain Arsene (Thu Feb 25 2021 - 02:53:50 PST)
1. 02-22_10-32-47.log (162048 bytes)
Re: [AMBER] Steered MD Pinky Mazumder (Sat Feb 27 2021 - 06:37:50 PST)
1. SF.PNG (117192 bytes)
2. SF_mine.PNG (20110 bytes)

Amber Archive Feb 2021 by messages with attachments