implicit_solvent_ddm.mdin

Simple functions to create all the required MD input files (i.e. ‘mdin’).

Functions

generate_extdiel_mdin(job, user_mdin_ID, ...)	Write an mdin with unique external dielectric for generalize Born solvent
generate_random_seeds(seeds)	Random seed generator Generates unique random integer to used used in replica exchange MDIN.
generate_replica_mdin(job, mdin_input, ...)	Writes a series of equilibration/relaxtions and production/remd AMBER mdin files.
get_mdins(job, user_mdin_ID)	Writes all mdins for intermidate states
make_mdin_file(user_mdin_file, mdin_name[, ...])	Rewrite users AMBER mdin file for specific thermodynamic states