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When converting some amber files (loaded into amb_structure) to charmm using the command:
pmd.charmm.CharmmParameterSet.write(
pmd.charmm.CharmmParameterSet.from_structure(amb_structure),
top=cha…
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Would someone be able to tell me whether the CHARMM36 force field in openmmforcefields contains the CHARMM36m revision (https://doi.org/10.1038/nmeth.4067)?
I'm trying to piece together information…
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GROMACS version: 2024.2
GROMACS modification: No
Hello, I'm currently analyzing a few molecules to cross 1,2-Dioleoyl-sn-Glycero-3-Phosphocholine
(DOPC) bilayer. I tried creating DOPC bilayer us…
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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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Hi,
I am running a simulation of the KCSA ion channel using the Charmm forcefield. I noticed that two nonbonded force classes exist in the system created by the `CharmmPSFFile.createSystem` Method.…
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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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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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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…