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Using ParmEd

Last post by Tej Tarun Sharma « Fri Oct 11, 2024 7:18 am

by Tej Tarun Sharma » Fri Oct 11, 2024 7:18 am

0 Replies

37 Views

Last post by Tej Tarun Sharma
Fri Oct 11, 2024 7:18 am
Can I get the minimized energy by increasing steps?

Last post by Peter Eastman « Thu Oct 10, 2024 5:29 pm
Replies: 7
by Emilson Gomes » Tue Sep 24, 2024 1:15 pm

7 Replies

462 Views

Last post by Peter Eastman
Thu Oct 10, 2024 5:29 pm
Reference for Monte Carlo barostat

Last post by Peter Eastman « Sat Oct 05, 2024 1:12 pm
Replies: 1
by Marcelo D Poleto » Sat Oct 05, 2024 1:01 pm

1 Replies

185 Views

Last post by Peter Eastman
Sat Oct 05, 2024 1:12 pm
Crazy segmentation fault (core dumped) for openmm simulation

Last post by Peter Eastman « Thu Oct 03, 2024 11:48 am
Replies: 8
by Ning Wang » Tue Oct 01, 2024 2:39 pm

8 Replies

937 Views

Last post by Peter Eastman
Thu Oct 03, 2024 11:48 am
OpenMM 8.2 beta

Last post by Peter Eastman « Fri Sep 27, 2024 4:59 pm

by Peter Eastman » Fri Sep 27, 2024 4:59 pm

0 Replies

208 Views

Last post by Peter Eastman
Fri Sep 27, 2024 4:59 pm
GROMACS file with OpenMM: Particle coordinate is NaN

Last post by Melly Nd « Mon Sep 23, 2024 8:42 am
Replies: 3
by Melly Nd » Mon Sep 23, 2024 8:15 am

3 Replies

270 Views

Last post by Melly Nd
Mon Sep 23, 2024 8:42 am
Protein location in an md simulation

Last post by Peter Eastman « Thu Sep 12, 2024 8:43 am
Replies: 1
by Bartłomiej Fliszkiewicz » Thu Sep 12, 2024 3:40 am

1 Replies

451 Views

Last post by Peter Eastman
Thu Sep 12, 2024 8:43 am
Minimization not updating positions

Last post by Peter Eastman « Thu Sep 05, 2024 8:00 am
Replies: 3
by Pujan Ajmera » Tue Sep 03, 2024 9:46 pm

3 Replies

369 Views

Last post by Peter Eastman
Thu Sep 05, 2024 8:00 am
Implementation of temporary restraints

Last post by Peter Eastman « Tue Sep 03, 2024 12:17 pm
Replies: 3
by Greg Smith » Mon Sep 02, 2024 10:13 am

3 Replies

301 Views

Last post by Peter Eastman
Tue Sep 03, 2024 12:17 pm
exploding solvate when using the openmm-alchemy tools

Last post by leo hall « Mon Aug 26, 2024 11:00 am
Replies: 9
by leo hall » Fri Aug 02, 2024 1:29 pm

9 Replies

4310 Views

Last post by leo hall
Mon Aug 26, 2024 11:00 am
Use of CustomNonbondedForce XML for Buckingham

Last post by Greg Smith « Tue Aug 20, 2024 2:04 pm
Replies: 5
by Greg Smith » Sat Aug 17, 2024 3:00 pm

5 Replies

5048 Views

Last post by Greg Smith
Tue Aug 20, 2024 2:04 pm
Problem with patches for modified DNA

Last post by Gunnar W « Fri Aug 16, 2024 8:08 am
Replies: 8
by Ennio L » Tue Jul 23, 2024 3:28 am

8 Replies

7216 Views

Last post by Gunnar W
Fri Aug 16, 2024 8:08 am
Python API to evaluate ewald Coulomb force

Last post by JZ Most « Wed Jul 31, 2024 12:12 pm
Replies: 20
by JZ Most » Thu Sep 21, 2023 6:17 am
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20 Replies

19814 Views

Last post by JZ Most
Wed Jul 31, 2024 12:12 pm
Appropriate forcefield/residue type for graphene?

Last post by Peter Eastman « Mon Jul 22, 2024 8:16 am
Replies: 5
by Andrew MacBride » Wed Jul 03, 2024 7:57 am

5 Replies

1331 Views

Last post by Peter Eastman
Mon Jul 22, 2024 8:16 am
OpenMM 8.1.2

Last post by Peter Eastman « Tue Jul 16, 2024 7:57 am

by Peter Eastman » Tue Jul 16, 2024 7:57 am

0 Replies

584 Views

Last post by Peter Eastman
Tue Jul 16, 2024 7:57 am
Is it possible to run FEP with NNP?

Last post by Sidney Elmer « Mon Jul 15, 2024 5:15 pm
Replies: 3
by Sidney Elmer » Mon Jul 15, 2024 1:34 pm

3 Replies

720 Views

Last post by Sidney Elmer
Mon Jul 15, 2024 5:15 pm
Liquid-Liquid (water-hexane) interfaces workflow issues and setPositions() error

Last post by Sophia Holincheck « Wed Jun 26, 2024 8:16 am
Replies: 2
by Sophia Holincheck » Thu Jun 13, 2024 7:11 am

2 Replies

674 Views

Last post by Sophia Holincheck
Wed Jun 26, 2024 8:16 am
OpenMM Installation Issue

Last post by Akshaya Ranjit « Thu Jun 13, 2024 11:58 am
Replies: 2
by Akshaya Ranjit » Thu Jun 13, 2024 10:05 am

2 Replies

767 Views

Last post by Akshaya Ranjit
Thu Jun 13, 2024 11:58 am
QM/MM

Last post by Elijah Karvelis « Tue Jun 11, 2024 8:22 am

by Elijah Karvelis » Tue Jun 11, 2024 8:22 am

0 Replies

197 Views

Last post by Elijah Karvelis
Tue Jun 11, 2024 8:22 am
Patches when using CHARMM files

Last post by Peter Eastman « Mon Apr 22, 2024 11:16 am
Replies: 1
by Ryan Penhallurick » Fri Apr 19, 2024 1:40 pm

1 Replies

1716 Views

Last post by Peter Eastman
Mon Apr 22, 2024 11:16 am
PDB File doesnt properly turn into topology with app.PDBFile

Last post by Dominik St. Pierre « Sun Apr 21, 2024 11:59 am
Replies: 2
by Dominik St. Pierre » Thu Apr 18, 2024 7:36 am

2 Replies

2058 Views

Last post by Dominik St. Pierre
Sun Apr 21, 2024 11:59 am
Load empirical force filed like EAM in OpenMM

Last post by Yangshuai Wang « Sat Apr 13, 2024 9:21 pm

by Yangshuai Wang » Sat Apr 13, 2024 9:21 pm

0 Replies

538 Views

Last post by Yangshuai Wang
Sat Apr 13, 2024 9:21 pm
OpenMM benchmark on multiple RTX GPUs?

Last post by Peter Eastman « Thu Apr 11, 2024 9:11 am
Replies: 3
by Ilias Hurley » Tue Apr 02, 2024 12:10 pm

3 Replies

1943 Views

Last post by Peter Eastman
Thu Apr 11, 2024 9:11 am
System stays static after 1M simulation steps

Last post by P S « Tue Apr 09, 2024 9:54 am
Replies: 2
by P S » Mon Apr 08, 2024 1:31 pm

2 Replies

1401 Views

Last post by P S
Tue Apr 09, 2024 9:54 am
Saving Topology after OpenMM simulation

Last post by P S « Mon Apr 08, 2024 1:34 pm
Replies: 3
by Peter Rüthemann » Tue Jan 02, 2024 9:51 am

3 Replies

1086 Views

Last post by P S
Mon Apr 08, 2024 1:34 pm

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