openmm openmm issues - Githubissues

openmm / openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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issues

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Restraining the COM of a molecule on a plane

#4576 stefdoerr closed 13 hours ago
2
Extremely high temperatures - NVT - LangevinMiddleIntegrator - Energy is NaN

#4575 NooraAz closed 13 hours ago
3
non-water solvent getting densed in minimization

#4574 NooraAz closed 1 day ago
4
Mixed NonbondedForce with PME and CustomNonbondedForce with CutoffPeriodic, got error openmm.OpenMMException: All Forces must have identical exceptions

#4573 smliu1997 closed 2 days ago
4
Create 8.1.2 patch

#4572 peastman opened 3 days ago
0
Reset simulation step counter

#4571 asiomchen opened 3 days ago
1
Better way to save structure

#4570 asiomchen opened 3 days ago
1
Simulation in non-water explicit solvent

#4569 NooraAz closed 1 day ago
2
Minimization

#4568 Toni0914 opened 4 days ago
4
Discrepancy in Reaction Field (RF) Implementation between OpenMM and GROMACS

#4567 ZhuDaoScience opened 4 days ago
10
Raised error in using MonteCarloAnisotropicBarostat

#4566 junren00 closed 4 days ago
2
Can I add Coarse grain water molecule similar like SIRAH ff using OpenMM??

#4565 ARKAtheVLOGGER opened 5 days ago
1
Recommended approach to writing out a subset of atoms with XTCReporter/DCDReporter?

#4564 sukritsingh opened 1 week ago
4
OpenMM ForceFields GAFF Templates Generator - how to overwrite

#4563 maciejwisniewski-drugdiscovery opened 1 week ago
1
Calculate forces outside OpenMM, run integrator in OpenMM?

#4562 aizvorski opened 1 week ago
4
Apply positional restraint along one axis

#4561 jvmeerss closed 1 week ago
1
Build Issues with OpenMM 8.1.1

#4560 alecbetancourt closed 1 week ago
4
JI/DIIS polarization

#4559 Fbattisti opened 1 week ago
1
Inquiry about code of conduct pertaining to collaborating with company

#4558 hancheng-Lab opened 2 weeks ago
1
Issue in running openmm with gromacs files

#4557 LipikaBaidya opened 3 weeks ago
2
Building a membrane without a protein using Modeller.addMembrane()

#4556 JHoeflich1 opened 3 weeks ago
1
make failed for openmm (:EOF: Error: Unable to find 'swig.swg' :2: Error: Unable to find 'python.swg')

#4555 srilekha1993 closed 1 week ago
7
OpenMM in FP16 or FP8 floating-point precision

#4553 razvanmarinescu opened 3 weeks ago
9
reporter that doesn't use reportInterval (help wanted)

#4552 bbharland closed 4 weeks ago
2
An error occurred while reading the gromacs top file.

#4551 9527567 closed 3 weeks ago
3
No template found for residue

#4550 pradipchm opened 1 month ago
8
Problems loading small molecular ligand PDBs with duplicate atom names

#4549 4li77l3n00b opened 1 month ago
4
Incorrect Potential Energy with MonteCarloFlexibleBarostat

#4548 wutobias opened 1 month ago
5
Modelling System with Peptide

#4547 maciejwisniewski-drugdiscovery opened 1 month ago
1
Pair-Energy Reporter in OpenMM

#4546 SHervoe-Hansen opened 1 month ago
1
Numerical problem causing NaN in energy calculation of CustomNonbondedForce

#4545 WangXinyan940 opened 1 month ago
1
big energy expression leads to wrong energies with GPU

#4544 gorgW opened 1 month ago
3
Interaction energy

#4543 maciejwisniewski-drugdiscovery opened 1 month ago
3
Which charmm36 forcefield version is loaded by default?

#4542 HerdOfBears opened 1 month ago
3
OpenMM 8.1.1 on Summit failing CUDA specific make tests

#4541 JSLJ23 closed 1 month ago
4
OpenMMException: Particle coordinate is nan when multiple GPUs are used

#4540 ryankzhu opened 1 month ago
6
Martini simulation with no output

#4539 btam125 opened 1 month ago
6
Python wrapper: install in `CMAKE_INSTALL_PREFIX`

#4538 haampie opened 1 month ago
6
add install_requires with runtime deps to setup.py

#4537 mikemhenry opened 1 month ago
3
GromacsTopFile supports virtual_sites3 function 4

#4536 peastman closed 1 month ago
0
NaN forces with CustomCentroidBondForce as collective variable in CustomCVForce

#4535 nielskm closed 1 month ago
2
problem [ virtural_site3 ] from GROMACS files

#4534 btam125 closed 1 month ago
7
Implementation of Girsanov reweighting factor reporter

#4533 anyschaefer opened 1 month ago
5
Overflow in force calculation

#4532 OkKakao opened 1 month ago
2
Allow multiple registrations of the same atom type if definitions identical

#4531 mattwthompson closed 1 month ago
2
No template found issue for C-terminal residues

#4530 okbckim closed 1 month ago
6
TypeError in custom integrator despite correct type

#4529 bbye98 closed 1 month ago
8
Fixed errors with residueTemplates arguments to Modeller methods

#4528 peastman closed 2 months ago
0
Massless atoms destroying/altering motion of system

#4527 chiara-corsini7 opened 2 months ago
3
Protein PDB File Loading Problem (ValueError: No template found for residue)

#4526 maciejwisniewski-drugdiscovery opened 2 months ago
1