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Commonly, things like fixing specific pair interactions, termed a non-bonded fix, can be written into an engine to override the 1-4 mixing rules. This is most typical for CHARMM simulations and charmm/amber forcefields. I will post a link to some literature discussing the use of these. We need to try to implement some support for this. https://pmc.ncbi.nlm.nih.gov/articles/PMC5874203/
Would probably look like a new section in the topology that could specify two atom types or classes as map keys and write out that section if it's included in the topology.
The text was updated successfully, but these errors were encountered:
Commonly, things like fixing specific pair interactions, termed a non-bonded fix, can be written into an engine to override the 1-4 mixing rules. This is most typical for CHARMM simulations and charmm/amber forcefields. I will post a link to some literature discussing the use of these. We need to try to implement some support for this.
https://pmc.ncbi.nlm.nih.gov/articles/PMC5874203/
Would probably look like a new section in the topology that could specify two atom types or classes as map keys and write out that section if it's included in the topology.
The text was updated successfully, but these errors were encountered: