From f9258e68b933968bc4a17097dbdbc82cccba0c2e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Thu, 21 Nov 2024 22:00:21 +0100
Subject: [PATCH] Document CV mass script

---
 vmd/scripts/calc_cv_mass.tcl | 5 +++++
 1 file changed, 5 insertions(+)

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 } {