MULTI_RMSD

This is part of the colvar module

An alias to the MULTI-RMSD function.

Compulsory keywords

REFERENCE	a file in pdb format containing the reference structure and the atoms involved in the CV.
TYPE	( default=MULTI-SIMPLE ) the manner in which RMSD alignment is performed. Should be MULTI-OPTIMAL, MULTI-OPTIMAL-FAST, MULTI-SIMPLE or MULTI-DRMSD.

Options

NUMERICAL_DERIVATIVES	( default=off ) calculate the derivatives for these quantities numerically
SQUARED	( default=off ) This should be setted if you want MSD instead of RMSD

Examples

Just replace MULTI-RMSD with MULTI_RMSD

MULTI_RMSD REFERENCE=file.pdb TYPE=MULTI-DRMSD