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Does the neighbor list update when setPositions is called using C++ API?

Last post by Peter Eastman « Thu Nov 14, 2024 7:05 pm
Replies: 1
by Joseph Lawrence » Thu Nov 14, 2024 7:00 pm

1 Replies

143 Views

Last post by Peter Eastman
Thu Nov 14, 2024 7:05 pm
Setting up Dual Topology Files for Mutation Alchemical Free Perturbation

Last post by Peter Eastman « Wed Nov 13, 2024 3:37 pm
Replies: 1
by Pujan Ajmera » Tue Nov 12, 2024 11:05 pm

1 Replies

135 Views

Last post by Peter Eastman
Wed Nov 13, 2024 3:37 pm
Reflective wall to prevent water from penetrating the lipid bilayer

Last post by Ramon Mendoza « Mon Nov 11, 2024 5:19 pm
Replies: 6
by Ramon Mendoza » Mon Nov 11, 2024 1:31 pm

6 Replies

282 Views

Last post by Ramon Mendoza
Mon Nov 11, 2024 5:19 pm
OpenMM 8.2 release candidate

Last post by Emilio Galllicchio « Wed Oct 30, 2024 6:17 am
Replies: 1
by Peter Eastman » Tue Oct 29, 2024 1:30 pm

1 Replies

692 Views

Last post by Emilio Galllicchio
Wed Oct 30, 2024 6:17 am
How to introduce mutation/modification

Last post by Pujan Ajmera « Tue Oct 29, 2024 9:00 pm
Replies: 4
by Pujan Ajmera » Mon Oct 28, 2024 8:54 pm

4 Replies

1861 Views

Last post by Pujan Ajmera
Tue Oct 29, 2024 9:00 pm
Crazy segmentation fault (core dumped) for openmm simulation

Last post by Peter Eastman « Mon Oct 28, 2024 8:13 am
Replies: 12
by Ning Wang » Tue Oct 01, 2024 2:39 pm
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2
12 Replies

8442 Views

Last post by Peter Eastman
Mon Oct 28, 2024 8:13 am
Using ParmEd

Last post by Tej Tarun Sharma « Thu Oct 17, 2024 10:15 pm
Replies: 2
by Tej Tarun Sharma » Fri Oct 11, 2024 7:18 am

2 Replies

823 Views

Last post by Tej Tarun Sharma
Thu Oct 17, 2024 10:15 pm
Constant pH simulations in OpenMM

Last post by Peter Eastman « Wed Oct 16, 2024 12:13 pm
Replies: 1
by Hassan Nadeem » Wed Oct 16, 2024 9:34 am

1 Replies

634 Views

Last post by Peter Eastman
Wed Oct 16, 2024 12:13 pm
Can I get the minimized energy by increasing steps?

Last post by Peter Eastman « Mon Oct 14, 2024 8:15 am
Replies: 9
by Emilson Gomes » Tue Sep 24, 2024 1:15 pm

9 Replies

7845 Views

Last post by Peter Eastman
Mon Oct 14, 2024 8:15 am
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

531 Views

Last post by Peter Eastman
Sat Oct 05, 2024 1:12 pm
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

543 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

487 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

638 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

1020 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

552 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

4935 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

5341 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

7892 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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3
20 Replies

20721 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

1754 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

772 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

1069 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

876 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

1204 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

262 Views

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

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