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Is this proper torsion term malformed? Is it supposed to recognize a cyclopropane with an exocyclic atom?
https://github.com/openforcefield/openff-forcefields/blob/main/openforcefields/offxml/open…
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I think we should strive to have a better quick start guide in the docs. Not using VASP. Something that can be run on the local machine and get you up and running in as quickly as possible just as a p…
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I would like to discuss the feasibility of reading angle, dihedral and improper from files(especially LAMMPS) in this issue. Currently, there is no straightforward way to read it. I have found that th…
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To help ensure that people are providing all the information required with a forcefield (e.g., Original source, who created it, etc.) it might be worth it to create what is basically just an XML vers…
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As far as I am aware Sire doesn't currently have data structures to describe virtual sites. Virtual sites are becoming more and more popular and are found in a growing number of topologies (e.g. GROMA…
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Hello,
I am wondering how can we save the espaloma FF parameters (bonded and non-bonded) files, to use in standalone amber simulations, for example, what I need to do after this step:
openmm_sy…
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The workflow we've been using with OPLS doesn't work for most forcefields. In Amber, for example, non-bonded VdW and bonded interactions are specified through atomtyping but partial charges are assign…
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Force field residue template generators must create ` _TemplateData` objects to handle molecules they parameterize. For GAFF or openforcefield small molecule force fields, this step can take a signifi…
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Some FEM have similar members and methods but the behaviour slightly changes sometimes.
For example:
- In triangular and tetrahedronFEM, you have to choose the method using an enum: (large, small,…
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## Description
System is a box of 1000 hexadecanes.
```
from openforcefield.typing.engines.smirnoff import ForceField
from openforcefield.topology import Molecule, Topology
from simtk.openmm …