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Figure out how to accept the force field fields from the charmm-gui
Charmm-gui files for opsin 3ug9 are here https://drive.google.com/drive/folders/1Vx2iVaYiJ5TXwPIC27XoHBRujOd97s5U?usp=drive_link
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Implement the computations in `ComputeThole.*` and `ComputeAniso.*` in the bonded CUDA kernel.
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I am trying to convert a molecule created with ff19SB FF and OPC water to CHARMM format. Conversion script follows the example in the tests folder:
```
import parmed as pmd
top = pmd.load_file(…
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Application: [NWChem 7.2.3](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release)
Link: https://github.com/nwchemgit/nwchem/releases
Cluster: Young
Description: The NWChem software…
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cc: https://github.com/pandegroup/openmm/issues/1939
@swails: CHARMM parameter files define waters with H-H bonds to make them rigid. For example, for [CHARMM TIP3P](https://github.com/choderalab/o…
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I have downloaded the .zip file of mmtsb and unzipped it successfully except for the /data/con.lib file and even if I downloaded it through git clone it was also the same. However, I have succeeded ma…
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Hi all,
I'm excited about the update to the 2019 version of the Drude force field that is upcoming in OpenMM 7.5, and to make sure I know my way around these simulations when the 7.5 release comes …
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Hi,
I've setup my system with amber ff to want convert it to charmm ff , it is possible?
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ParmEd can [read `RESI`due templates from RTF files](https://github.com/ParmEd/ParmEd/blob/9b8711893cca81ed4a0a942053be8381664b3995/parmed/charmm/parameters.py#L822) but the `CharmmParameterSet.write(…
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hello! I download mmstb as the github readme constructions, and i add the PATH to my ~/.bashrc as the readme constructions.
However,when i execute genPSF.pl ........ it reports error..I also add …