Amber Archive Aug 2020: by messages with attachments

[AMBER] open valence problem Ayesha Fatima (Tue Aug 04 2020 - 07:34:19 PDT)
1. bras.mol2 (7661 bytes)
2. Mol_red1.pdb.pdb (6194 bytes)
[AMBER] weird energy histograms with REMD Diego Morone (Wed Aug 05 2020 - 05:35:04 PDT)
1. remd.pdf (4110 bytes)
Re: [AMBER] open valence problem Ayesha Fatima (Thu Aug 06 2020 - 04:10:35 PDT)
1. image.png (238993 bytes)
2. frcmod.unknown (516 bytes)
3. frcmod.correspondence (1132 bytes)
4. frcmod.known (5708 bytes)
5. bras.frcmod (6421 bytes)
[AMBER] Fatal error on running GAMESS for parameters of FE ion gagandeep singh (Thu Aug 06 2020 - 08:59:52 PDT)
1. FE_small_opt.inp (665 bytes)
2. FE_small_opt.log (276605 bytes)
[AMBER] Problem about ADP-Protein complex simulation neildancer.sina.com (Sat Aug 08 2020 - 06:58:49 PDT)
1. adp_bcc.mol2 (4570 bytes)
2. pic1.png (296533 bytes)
[AMBER] Assigning new velocities from Maxwell-Boltzmann distribution (ntx = 1) German P. Barletta (Sun Aug 09 2020 - 13:43:20 PDT)
1. 0pdt.out (80878 bytes)
[AMBER] Time numbering problem with constant-pH simulations Jonee Lillard (Sat Aug 15 2020 - 07:31:14 PDT)
1. prod.cpH.in.txt (362 bytes)
Re: [AMBER] Error searching for compatible GPU Camila Clemente (Sun Aug 16 2020 - 09:00:53 PDT)
1. r_500_eq.mdout (3399 bytes)
2. r_500_eq_2.mdout (3399 bytes)
[AMBER] no collective variables output for infe=1 and abfqmmm FLORA, JOSEPH (Mon Aug 17 2020 - 18:52:20 PDT)
1. Run.abfqmmm_dmpoh_md_pmd (2577 bytes)
2. disang.cv (312 bytes)
Re: [AMBER] 转发: Amber20 install problem （Geng Dong） David A Case (Wed Aug 19 2020 - 19:00:31 PDT)
1. test.log (1147 bytes)
[AMBER] Antechamber and parmchk2 problem in case of processing mol2 input files Marek Maly (Thu Aug 20 2020 - 03:21:08 PDT)
1. ANTECHAMBER_PARMCHK_PROBLEM.zip (105608 bytes)
[AMBER] novel residue from Glutamine alex rayevsky (Tue Aug 25 2020 - 05:24:29 PDT)
1. glu.png (35282 bytes)
Re: [AMBER] Time numbering problem with constant-pH simulations Jonee Lillard (Tue Aug 25 2020 - 08:30:35 PDT)
1. md4.test.cpin.txt (11082 bytes)
Re: [AMBER] Help for building cross linking polymer using graphic antechamber Pinky Mazumder (Wed Aug 26 2020 - 13:17:45 PDT)
1. Lignin.png (119395 bytes)
[AMBER] Unable to complete heating stage Ramanathan Rajesh (Thu Aug 27 2020 - 10:37:54 PDT)
1. min.in (151 bytes)
2. heat.in (340 bytes)
3. heat.out (8629 bytes)
Re: [AMBER] Unable to complete heating stage Ramanathan Rajesh (Thu Aug 27 2020 - 10:56:05 PDT)
1. min.out (50931 bytes)
2. heat.out (8629 bytes)
3. job.sh (497 bytes)
[AMBER] Fw: covalent molecule and modified residue parameters Sarah Jane (Thu Aug 27 2020 - 12:44:59 PDT)
1. HAR.cif (7007 bytes)
2. HAR.pdb (1883 bytes)
[AMBER] "Atom does not have a type" despite adding .frcmod parameters Erika Davidoff (Thu Aug 27 2020 - 12:56:25 PDT)
1. ccl2_fragH.pdb (2721 bytes)
2. tleap_initialsetup.in (527 bytes)
3. ccl2.pdb (86102 bytes)
4. ccl2.frcmod (6394 bytes)

Amber Archive Aug 2020 by messages with attachments