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
The previous version couldn't handle user specified GPUs at all and would crash. The CPU handling was just wrong. There's a bit of code in there that I commented out rather than deleting because it may be helpful if modified.
The previous version couldn't handle user specified GPUs at all and would crash. The CPU handling was just wrong. There's a bit of code in there that I commented out rather than deleting because it may be helpful if modified.