Structure B gets stuck and the CoMD run finishes

prody / coMD

This package runs collective molecular dynamics simulations, where collective motions from anisotropic network model normal mode analysis drive all-atom dynamics through targeted molecular dynamics simulations and energy minimization

http://prody.csb.pitt.edu/comd/

MIT License

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Structure B gets stuck and the CoMD run finishes #65

Open jamesmkrieger opened 4 years ago

jamesmkrieger commented 4 years ago

This is an issue I still need to fix. It was annoying us a lot when I was in Madrid two years ago and there are some attempts to fix it in #47.

Basically what we need to do is let the run continue as long as structure A continues to go towards structure B.