Amber Archive Sep 2024: by messages with attachments

Re: [AMBER] Error to run constant pH replica exchange in explicit solvent in amber18 Dulal Mondal via AMBER (Wed Sep 04 2024 - 07:06:09 PDT)
1. cpin.rep.032 (28708 bytes)
[AMBER] OPC3 water and ff19SB forcefield for constant pH simulations Nikolay Kuzmich via AMBER (Thu Sep 05 2024 - 02:35:54 PDT)
1. 169442151473030883f45-4865-47ec-87d2-08437e502e04.png (23270 bytes)
[AMBER] Problem with Miniconda after executing ./run_cmake Nikolay Kuzmich via AMBER (Sat Sep 07 2024 - 07:18:49 PDT)
1. 1694421514730949e257a-8858-413e-9e10-94a86f434eea.png (23270 bytes)
[AMBER] Error while running antechamber on the server Ramesh M via AMBER (Sat Sep 07 2024 - 23:23:34 PDT)
1. lig1.mol2 (5727 bytes)
[AMBER] Error while running equilibrium step Ramesh M via AMBER (Sun Sep 08 2024 - 23:29:32 PDT)
1. equil.out (11080 bytes)
[AMBER] QM/MM error: No parameter for sulfur atom SUBHASMITA MAHAPATRA MAHAPATRA via AMBER (Mon Sep 09 2024 - 11:25:32 PDT)
1. min_qmmm.in (215 bytes)
2. min_qmmm.out (11785 bytes)
3. tleap.in (482 bytes)
4. sej.ac (4418 bytes)
[AMBER] Regarding DiscoverEdges.py script to get xml files for Advanced TI calculation analysis: Kankana Bhattacharjee via AMBER (Tue Sep 10 2024 - 03:35:11 PDT)
1. DiscoverEdges.py (1766 bytes)
Re: [AMBER] Regarding DiscoverEdges.py script to get xml files for Advanced TI calculation analysis: Kankana Bhattacharjee via AMBER (Tue Sep 10 2024 - 03:37:10 PDT)
1. 1h1q_1h1r.xml (1073 bytes)
[AMBER] Fraction in native contacts out file Debarati DasGupta via AMBER (Tue Sep 10 2024 - 13:48:10 PDT)
1. image.png (60400 bytes)
[AMBER] amber24 (cuda) installation compilation error Dulal Mondal via AMBER (Wed Sep 11 2024 - 00:20:09 PDT)
1. CMakeOutput.log (317057 bytes)
2. CMakeError.log (43335 bytes)
[AMBER] Regarding a Problem in TI calculation Weerawarna Kurukulasooriy, Sandaruwani Tharaka \[CHEM\] via AMBER (Sun Sep 15 2024 - 13:24:38 PDT)
1. AMBER_GPU.o30455216 (4150 bytes)
[AMBER] reduce command Debarati DasGupta via AMBER (Mon Sep 16 2024 - 09:54:59 PDT)
1. image.png (111428 bytes)
[AMBER] Zn2+ bond angle parameter related error Debarati DasGupta via AMBER (Mon Sep 16 2024 - 12:01:57 PDT)
1. ut55uw1p.png (88572 bytes)
[AMBER] Calculating the number of replicas for h-remd Liyanage, Risi \(MU-Student\) via AMBER (Fri Sep 20 2024 - 13:33:11 PDT)
1. Selection_020.jpg (532668 bytes)
[AMBER] CpH MD in explicit solvent: no switch for CYS although it was in the titratable residues list Nikolay Kuzmich via AMBER (Mon Sep 23 2024 - 01:09:41 PDT)
1. 1694421514730191507f5-50d9-4abc-854c-ead4fe336383.png (23270 bytes)
[AMBER] problem with Python.h while compiling amber24 Luis Simon via AMBER (Tue Sep 24 2024 - 10:52:51 PDT)
1. smime.p7s (2701 bytes)
[AMBER] Minimisation Error: LINMIN FAILURE SUBHASMITA MAHAPATRA MAHAPATRA via AMBER (Wed Sep 25 2024 - 08:36:26 PDT)
1. min1_apo.out (27775 bytes)
2. min1.in (157 bytes)
3. heat1.in (315 bytes)
4. min2_apo.out (26356 bytes)
5. heat1_apo.out (275386 bytes)
6. min2.in (112 bytes)
Re: [AMBER] problem with Python.h while compiling amber24 LUIS MANUEL SIMÓN RUBIO via AMBER (Wed Sep 25 2024 - 12:26:54 PDT)
1. smime.p7s (2701 bytes)
[AMBER] Failed minimization for membrane system using pmemd.MPI Pengfei Li via AMBER (Wed Sep 25 2024 - 19:58:11 PDT)
1. image.png (64751 bytes)

Amber Archive Sep 2024 by messages with attachments