From 90cfd121bb409cd477293a54339adb2bf913a169 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni <carlo.camilloni@gmail.com> Date: Wed, 4 Jun 2014 15:50:00 +0200 Subject: [PATCH] PATHMSD: documentation about the PDB file --- src/colvar/PathMSD.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/colvar/PathMSD.cpp b/src/colvar/PathMSD.cpp index 63db7e32d..fd93c8c82 100644 --- a/src/colvar/PathMSD.cpp +++ b/src/colvar/PathMSD.cpp @@ -51,6 +51,8 @@ note that NEIGH_STRIDE=4 NEIGH_SIZE=8 control the neighborlist parameter (option recommended for performance) and states that the neighbor list will be calculated every 4 timesteps and consider only the closest 8 member to the actual md snapshots. +In the REFERENCE PDB file the frames must be separated either using END or ENDMDL. + \note The implementation of this collective variable and of \ref PROPERTYMAP is shared, as well as most input options. -- GitLab