bug fixes for anmmc to run

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

1 stars 6 forks source link

bug fixes for anmmc to run #52

Closed jamesmkrieger closed 6 years ago

jamesmkrieger commented 6 years ago

anmmc.py: Lines 193 and 194 had indentation problems and N (max steps) was too low. comd.tcl: Default variables weren't dealt with properly