Simulation protocol (run.in)

This file defines the replica simulation using one command per line. Blank lines and text following # are ignored. Only the commands listed under Input parameters are supported. A single run command must appear last.

Example

An eight-replica REMD input is:

potential nep.txt
time_step 0.5
ensemble nvt_bdp 300 450 100
multi_replica remd replicas 8 exchange 1000 temp 300 450 equilibrate 200000
dump_xyz -1 0 5000 trajectory.xyz velocity
run 2000000

This uses a geometric temperature ladder from 300 to 450 K, with 200000 equilibration steps followed by 2000000 production steps per replica.