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Currently for the `NonEquilibriumCyclingProtocol`, one can increase the cycling sampling performed by a single `ProtocolDAG` by increasing the `num_cycles` setting. This causes the `ProtocolDAG` to fe…
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Hi, I have been trying to parametrize a small molecule using OpenMM. I have tried looking in the FQA section, but I still haven't been able to find a solution to my problem. Every time I try to run, I…
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Hi, current build instructions are not very helpful. After I managed to put proper `boost` I'm stuck on openmm setup. I can't find any patches to be applied. So I just cloned `7.4.1` tag into `openmm`…
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@slochower shared the following script with me, which seems to touch on some very useful areas.
We should polish in into a full-fledged example!
Some complications toward making this into an exa…
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Currently when lambda=0 is used, the ML part is still being computed and it is just that it have zero weight. I wonder if it is possible that when lambda=0 is used, the openMM will be run without goin…
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I have prepared some Jupyter notebooks to help MD practitioners new to OpenMM get started:
https://github.com/choderalab/openmm-tutorials
It would be great to include these in the [OpenMM Tutorial…
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Hi,
is it possible to have the [ENERGY](https://www.plumed.org/doc-master/user-doc/html/_e_n_e_r_g_y.html) collective variable implemented, so that it can be biased with plumed?
I would love to be a…
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### Comment:
Thanks for creating a conda package that is also installable on Windows - it is really useful :-)
I am creating a package that builds on OpenMM and have run into the problem on Window…
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Hi everyone,
I'm using OpenMM as part of a workflow that uses Amber .prmtop and .inpcrd files as inputs. I've noticed that when I use PDBReporter or PDBFile.writeFile to write out simulation states…
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It might be nice to have the capbility to package OpenMM using python [wheels](https://www.python.org/dev/peps/pep-0427/), which we could upload to PyPI.
This would allow people to install pre-compil…