openmm openmm-plumed issues

openmm / openmm-plumed

OpenMM plugin to interface with PLUMED

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issues

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Reproducibility of restarting metadynamics

#86 Miyazaki-Yu opened 1 month ago
3
Build openmm-plumed in a container

#85 gorgW opened 1 month ago
15
Looking for the wrong version of gsl

#84 mixarcid closed 1 month ago
2
PlumedForce and periodic boundary conditions

#83 varun-go opened 2 months ago
2
Clear forces vector before calling PLUMED

#82 peastman closed 3 months ago
0
OpenMM + Plumed Restraint "Spiral out of control"

#81 XingchengLin opened 4 months ago
3
Update README to add a note about OpenMM versions.

#80 RaulPPelaez closed 4 months ago
0
plugin-openMM version compatibilities and CMakeLists.txt

#79 des2037 opened 4 months ago
2
Metadynamics issue with OpenMM-PLUMED

#78 Lili-Summer closed 3 months ago
20
How to install plugin from conda?

#77 tjrong123 opened 5 months ago
3
New release

#76 RaulPPelaez closed 5 months ago
9
conda OSX-arm64?

#75 gitkol closed 5 months ago
15
PlumedForce does not recognize continuation lines

#74 varun-go opened 7 months ago
3
Fix failing CI builds

#73 peastman closed 7 months ago
0
No platform for requested kernels

#72 jgninterline opened 8 months ago
8
Fix type of argument to plumed_cmd

#71 GiovanniBussi closed 7 months ago
5
Use CustomCPPForceImpl to simplify code

#70 peastman closed 7 months ago
3
Communication between multiple jobs (PBMetaD + multiple walkers + OpenMM or ENSAMBLE + OpenMM)

#69 AlexanderJussupow closed 1 year ago
3
Update the build system and fix CI

#68 raimis opened 1 year ago
8
python 3.10 openmm-torch conda compability

#67 larsbratholm closed 1 year ago
7
Can conda openmm-plumed use a custom plumed installation outside conda?

#66 gitkol closed 1 year ago
4
openmm plumed write output to bck.0.COLVARS instead of COLVARS

#65 smliu1997 opened 1 year ago
10
METAD bias potential updated by Context.getState(getEnergy=True)

#64 sefalkner opened 1 year ago
0
Add CodeQL workflow for GitHub code scanning

#63 lgtm-com[bot] opened 1 year ago
0
How to install openmm-plumed with mpi and CUDA platform

#62 xlimke closed 1 year ago
14
How to correctly use openmm-plumed for system without periodic boundary condition

#61 smliu1997 closed 1 year ago
2
Error building

#60 k2o0r closed 1 year ago
14
Specified a Platform for a Context which does not support all required kernels

#59 danielpert closed 2 years ago
5
Add basic example with sample files

#58 sukritsingh opened 2 years ago
5
install plugin with custom versions openMM

#57 georopon opened 2 years ago
12
Does not interface with extra PLUMED2 modules (i.e FunnelMD, Maze)

#56 CoryKornowicz opened 2 years ago
4
OpenMM-PLUMED with VariableLangevinIntegrator

#55 gitkol closed 2 years ago
4
Energy is NaN after adding PlumedForce to the system

#54 wpena1 closed 2 years ago
2
adding ENERGY colvar

#53 invemichele opened 2 years ago
5
Restarting simulation from .xml file yields wrong timestamp on Plumed output

#52 mdpoleto opened 2 years ago
4
Simulation freezing while reading Plumed script

#51 mdpoleto closed 2 years ago
3
Enabling plumed modules with conda install

#50 mrjoness closed 3 years ago
3
Tutorial

#49 raimis opened 3 years ago
5
Can add PlumedForce() but no COLVAR or HILLS file is written.

#48 mdpoleto closed 3 years ago
3
Add a unit test for the Python wrapper

#47 raimis closed 3 years ago
3
Python unit test?

#46 jaimergp closed 3 years ago
2
Add GH Actions based CI

#45 jaimergp closed 3 years ago
8
Add installation instructions for conda forge

#44 jaimergp closed 3 years ago
5
Removed separate queue for uploading forces

#43 peastman closed 3 years ago
0
Versioning

#42 jaimergp closed 3 years ago
6
Compiling with CUDA&OpenCL: 'Lepton' not declared in this scope

#41 jaimergp closed 3 years ago
3
Can import openmmplumed but cannot run simulation

#40 yuvrajsingh24 closed 3 years ago
4
Error loading an external library

#39 dlukauskis closed 3 years ago
6
Python Bindings fail to build with Plumed + OpenMM 7.5

#38 nickjbrowning closed 3 years ago
2
Use "readInputLines" to read PLUMED input

#37 raimis closed 3 years ago
5