From 5593d42f32f390cb742574535245cb542704d3db Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 3 Jun 2014 13:19:06 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12063 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/colvars/colvaratoms.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index 421d67b08c..11b5b8e14c 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -343,6 +343,10 @@ void cvm::atom_group::parse (std::string const &conf, } cvm::log ("Within atom group \""+std::string (key)+"\":\n"); ref_pos_group = new atom_group (group_conf, "refPositionsGroup"); + + // regardless of the configuration, fit gradients must be calculated by refPositionsGroup + ref_pos_group->b_fit_gradients = this->b_fit_gradients; + this->b_fit_gradients = false; } atom_group *group_for_fit = ref_pos_group ? ref_pos_group : this;