added pbc unwrap in case of pbc problems

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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added pbc unwrap in case of pbc problems #71

Closed jamesmkrieger closed 4 years ago

jamesmkrieger commented 4 years ago

Otherwise, there is a possibility of the RMSD sharply rising after a cycle and triggering the termination condition.