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TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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angcflux parameter read and assign #98

Closed leucinw closed 2 years ago

leucinw commented 2 years ago

Hi Jay, We think the angle-cflux parameters need flip (jtheta1 and jtheta2, jbp1 and jbp2) when atom class numbers ia greater than ic. Hope you can think about this issue again before agreeing to merge my changes. Thanks, Chengwen

jayponder commented 2 years ago

I believe I have fixed this separately, outside of this pull request. The only difference from what is in your pull request is that in kchgflx.f it is still necessary to include the line "kcfa(j) = pt3" which is needed if the parameter read from the keyfile is a "new" parameter instead of just a modification of an existing parameter.