Mercurial > repos > chemteam > acpype_amber2gromacs

diff template_parmconv.j2 @ 0:79c856227ff1 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"
author chemteam
date Tue, 30 Nov 2021 10:00:44 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/template_parmconv.j2	Tue Nov 30 10:00:44 2021 +0000
@@ -0,0 +1,14 @@
+# Template for parmconv in Galaxy
+{% if fmt == 'AMBER' %}
+parm {{ top_in }}
+{% elif fmt == 'GROMACS' %}
+gromber {{ top_in }} {{str_in}}
+{% elif fmt == 'CHARMM' %}
+chamber {{ top_in }} {{str_in}}
+{% else %}
+parm {{ top_in }}
+{% endif %}
+strip {{ stripmask }}
+summary
+outparm {{ prmtop_out }}
+quit