diff --git a/vmd/scripts/calc_cv_mass.tcl b/vmd/scripts/calc_cv_mass.tcl index 889bcea52..b94954f9c 100644 --- a/vmd/scripts/calc_cv_mass.tcl +++ b/vmd/scripts/calc_cv_mass.tcl @@ -1,3 +1,8 @@ +# Compute the reduced mass of a collective variable +# and write its trajectory to a file + +# M = (\nabla xi m^-1 \nabla_xi)^-1 +# where m is the diagonal matrix of Cartesian coordinate (ie atom) masses proc cv_mass_traj { cv filename } {