From 817e8a085014b06bc75580304942ef0577fb9417 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Mon, 26 Feb 2018 09:51:17 +0100 Subject: [PATCH] warning FIT_TO_TEMPLATE --- src/generic/FitToTemplate.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/generic/FitToTemplate.cpp b/src/generic/FitToTemplate.cpp index 0b2eee34a..f29ffdfc4 100644 --- a/src/generic/FitToTemplate.cpp +++ b/src/generic/FitToTemplate.cpp @@ -76,6 +76,11 @@ As a general rule, put it at the top of the input file. Also, unless you know exactly what you are doing, leave the default stride (1), so that this action is performed at every MD step. +\warning +The molecule used for alignment should be whole. +In case it is broken by the host MD code, please use \ref WHOLEMOLECULES to reconstruct it before \ref FIT_TO_TEMPLATE . + + \par Examples Align the atomic position to a template then print them -- GitLab