From 60e14f14906c5b2914362c57558afc1c64a4cc25 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer <akohlmey@gmail.com> Date: Mon, 14 Aug 2017 08:54:26 -0400 Subject: [PATCH] add comment to msi2lmp README about symmetry limitations --- tools/msi2lmp/README | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README index db9b1aca5e..9ac7af5607 100644 --- a/tools/msi2lmp/README +++ b/tools/msi2lmp/README @@ -140,6 +140,8 @@ msi2lmp has the following known limitations: - there is no support for auto-equivalences to supplement fully parameterized interactions with heuristic ones - there is no support for bond increments +- there is no support for coordinates defined by symmetry operations, + i.e. the .mdf file has to be set up for space group P1 ------------------------------------------------------------------------ -- GitLab