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This issue is a container for requests related to additions of new parser entries.
- additional energy entries
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Reviewer `#3` (Remarks to the Author):
In Table 6, why are the computational domains chosen as cubics for all proteins for APBS? It is unfair for APBS in terms of efficiency.
In Table 7, solvat…
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If all slipping has stopped by the time the projectile exits, the projectile speed should be 1/2 of the shooter wheel surface speed. However, that is not what is calculated by https://www.reca.lc/flyw…
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@kofke - from [your course website](http://www.eng.buffalo.edu/~kofke/ce530/Text/text.html), it looks like you have a pretty good base amount of material already ready but I notice there are some thin…
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Hi, I have been using successfully the code in the REST tutorial, many thanks for that, but I am having a most likely trivial problem. I'd like to write a trajectory file of the thermodynamic state co…
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If we want to report support for AMBER FEP in this tutorial we will need to merge in devel the functionality currently in https://github.com/michellab/BioSimSpace/tree/feature-amber-fep
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Dear Xtb develepers,
I am one of your users. I am trying to obtain the G value between two interacting molecules using implicit solvent. I have some doubts regarding the calculation of the harmon…
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We recently developed [espaloma](https://github.com/choderalab/espaloma), an experimental graph convolutional model that [can parameterize arbitrary biomolecular systems](https://www.choderalab.org/pu…
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Hi,
I would calculate the hydration free energy of ethanol using OpenMM with CHARMM Drude force field but I don't know how to do that. My questions are: does Yank work with the Drude FF?
If you ha…
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cramg updated
3 years ago