Deprecated since version 1.13.6.
Loads all files required to run a simulation and apply eventually configured protocols to it
path (str) – Working directory relative to which the configuration file is read
Create a directory with all necessary input to run with AMBER.
setup(cwd='./', outdir='./run', overwrite=False)¶
Convenience method performing load and save.
Returns the AMBER configuration file string
Write an acemd configuration file
fname (output file name) –