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Hi
I preformed a protein ligand MD simulation in an explicit water box, using openforcefield and openMM as my MD engine. I was wondering if there is tutorial/workflow on how to perform MMGBSA calcula…
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Hi!
I am new to OPENMM and I have a question regarding the energy unit used in the software. As far as I know, the default energy unit in OPENMM is kJ/mol. I am wondering if the AToM scripts conve…
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@yoelcortes, @yalinli2, @sarangbhagwat Hello, may I ask you some questions about ```physical property methods``` setting. Thanks for your help.
a) In the tutorial (https://biosteam.readthedocs.io…
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### Contact email
smostaj1@asu.edu
### ASURITE
smostaj1
### Cluster
Sol
### Software Name
Tinker-HP GPU
### Software version
current
### Link
https://tinker-hp.org
### Dependencies
NVHPC
…
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Copying from the alchemistry Slack channel from @davidlmobley:
We're having some issues with our work on binding mode sampling with NCMC (in BLUES), especially as we try to switch to the `AlchemicalN…
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Hi,
Is it possible to increase the size of the "B" tensor in the quasiparticle ansatz to more than a single site ?
My understanding is that in some cases a proper description of a quasiparticle…
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This issue is for discussing what we might want to add to the JSON spec for analyzed sprint data.
The JSON spec is programmatically defined in [`schema.py`](https://github.com/choderalab/fah-xchem/…
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Projects do not declare independent NuGet deps. Some projects need assemblies and make them as dependencies, however other projects just reference them withput having such deps stated in the `app.conf…
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```
Using a MORPH file in explicit solvent with no actual changes in parameters
(initial=final).
python debug.py 0.0 1; python debug.py 0.1 1; python debug.py 0.2 1; python
debug.py 0.3 1; python…