Mercurial > repos > chemteam > mmpbsa_mmgbsa

diff template_parmconv.j2 @ 1:d09f116dfca5 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 07:59:06 -0400
parents
children 879662481176
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/template_parmconv.j2	Tue Apr 07 07:59:06 2020 -0400
@@ -0,0 +1,14 @@
+# Template for parmconv in Galaxy
+{% if fmt == 'AMBER' %}
+parm {{ top_in }}
+{% elif fmt == 'GROMACS' %}
+gromber {{ top_in }} {{gro_in}}
+{% elif fmt == 'CHARMM' %}
+chamber {{ top_in }} {{gro_in}}
+{% else %}
+parm {{ top_in }}
+{% endif %}
+strip {{ stripmask }}
+summary
+outparm {{ prmtop_out }}
+quit