issues Search Results · repo:openmm/openmm-plumed language:C++
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inopenmm/openmm-plumed (press backspace or delete to remove)This is not a super critical bug for me since I don t really need the PLUMED output files that much but I can see users
which use PLUMED output files having issues with this.
PLUMED practically never ...
stefdoerr
- 6
- Opened on Nov 13, 2024
- #92
Getting PLUMED energies a second time in the same step gives wrong results.
context = simulation.context
for i in range(10):
simulation.step(100)
ene1 = context.getState(getEnergy=True, groups={21}).getPotentialEnergy() ...
- 12
- Opened on Nov 13, 2024
- #91
Hi, I am trying to use the plugin through its python interface but it s missing a few crucial methods like:
setRestart
setMasses
setTemperature
setLogStream
Is there any reason why these were not exposed ...
enhancement
- 6
- Opened on Nov 12, 2024
- #89
When I use multiple gpus for openmm it works normally as expected, also when I use openmm-plumed using 1 gpu it also
works normally, but when I add plumed script to openmm with multiple gpus, it just stops ...
gorgW
- 5
- Opened on Jul 31, 2024
- #88
Hello,
I have a conda installation of OpenMM and I had no problems using Plumed via conda install -c conda-forge openmm-plumed.
But I need to use other Plumed modules so I want to use my existing Plumed ...
ccalia
- 2
- Opened on Jul 15, 2024
- #87
I am writing a program to resume metadynamics (MTD) in openmm-plumed after it has been interrupted. I am facing a
problem where the potential immediately after resumption does not reproduce the potential ...
Miyazaki-Yu
- 3
- Opened on Jun 3, 2024
- #86
So I was trying to build the plugin on the container using cmake as following :
RUN cd /opt
git clone https://github.com/openmm/openmm-plumed.git
cd openmm-plumed
mkdir build
cd build
cmake ..
export ...
- 16
- Opened on May 30, 2024
- #85
I just installed openmm-plumed via mamba (on Arch Linux). However, even running python -c import openmmplumed results
in:
Traceback (most recent call last):
File string , line 1, in module
File ...
mixarcid
- 2
- Opened on May 20, 2024
- #84
I would like to clarify if PlumedForce uses periodic boundary conditions by default.
I noticed that when I created a breakpoint and inspected the PlumedForce instance the only available method is
usesPeriodicBoundaryConditions. ...
varun-go
- 2
- Opened on Apr 16, 2024
- #83
Hi,
I encountered a strange issue when using OpenMM + Plumed for an umbrella simulation between a protein and a DNA. I used
the plumed to add a distance bias. But no matter which (groups of) atoms I chose, ...
XingchengLin
- 3
- Opened on Feb 17, 2024
- #81
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