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Hi,
I was trying to use intermol to convert my Desmond cms file to gromacs. The cms file (linked) was created with the OPLS_2005 force field, water type TIP3P, using Maestro2016-4. It's a small prot…
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I think we need more extensive documentation on how to build new force fields from QM datasets (either QCFractal or from somewhere else)?
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I see that there is some submission guidance for new building blocks and links at https://github.com/marrink-lab/polyply_1.0/wiki/Submit-polymer-parameters and https://github.com/marrink-lab/polyply_1…
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Hello,
I am trying to convert C7H8NO2 molecule. Given the relative simplicity of the molecule, I am using amoeba09.prn to convert my PDB file.
While the PDB to XYZ conversion works without any i…
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I've created a repo at https://github.com/tylerjereddy/polyply_pr_383_repro with a small reproducer that can be run locally to reproduce the `gen_ff()` function error reported at https://github.com/ma…
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Gromacs2022.1 has been released and I ran the sample and got the following error. There is nothing wrong with the file or other files. When I used the same files and ran them with Gromacs2020.6, it wo…
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- [ ] I believe this to be a bug with LigParGen
- [x] This is a feature request
## Issue Information
Software name & Version : http://zarbi.chem.yale.edu/ligpargen/
Method: Not relevant (1.14*CM…
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[GROMACS tutorial](http://www.mdtutorials.com/gmx/complex/01_pdb2gmx.html )
[GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design](https://doi.org/10.1021/acs.jcim.2c0004…
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While we continue to improve the atomtyping engine, it would be useful to also include more varied chemistries in the unit tests of the core `foyer` package. For example, while doing #224 @mikemhenry …
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Would it be possible to include automatic generation of a randomly permuted dataset (generated by randomly permuting the class identities) to have these models run in parallel to further validate pred…