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
I was looking for inconsistent dcdfreq but that is fine. The TMD runs write to DCD more frequently than once per cycle but the minimisation runs don't so all is well. However, I did find that one of the minimisations was five times as long while the others weren't so I fixed that instead.
I was looking for inconsistent dcdfreq but that is fine. The TMD runs write to DCD more frequently than once per cycle but the minimisation runs don't so all is well. However, I did find that one of the minimisations was five times as long while the others weren't so I fixed that instead.