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Hi,
I found when I simulate a specific system with openmm plumed on GPU by CUDA, the plumed output, which should be written to COLVARS, is actually written to bck.0.COLVARS while an empty COLVARS …
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Hello,
I am getting error for cuda installation `conda install -c conda-forge openmm cudatoolkit=11.8`.
```
python -m openmm.testInstallation
OpenMM Version: 8.1.2
Git Revision: 440a9c7ae5df23…
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Related to #247 - currently Yank has systembuilder, which probably ought to be split off into a more general-purpose tool that will be useful aside from just for Yank workflows (i.e. setup of GROMACS …
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_I'm opening this here since in most cases of downstream reporters I have encountered these are managed by the downstream package. I can move it somewhere else if more appropriate._
This was someth…
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@jthorton in a recent `alchemiscale` user meeting we discussed the common occurrence of `error`ed tasks due to `OpenMM`-level `Inf` errors. Irfan suggested that this might sometimes happen when `OpenM…
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How do I install the Python wrappers into the same directory as `CMAKE_INSTALL_PREFIX`?
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Hello!
I am trying to run a simulation of a metalloprotein using openmmprotocol, but when the first minimization step starts, it crashes due to the following error:
```
#1/8: eq1_protein [Const…
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I downloaded the source code of openmm from []https://github.com/openmm/openmm(url) and installed it according to [http://docs.openmm.org/7.0.0/userguide/library.html#compiling-openmm-from-source-code…
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When I use the GromacsTopFile() function of openmm, I can get 4 chains with this
``
But, when I use this command to read top file`gmx_top = pmd.gromacs.GromacsTopologyFile('topol.top')`
and…
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Hi! This poster is a contiunation of [this github post](https://github.com/openmm/openmm/issues/3581#issue-1212747296) for context. I'm having trouble simulating sliver and water together. The sliver …