7.5. parmed#
1#!/bin/bash
2
3module load ambertools23
4
5init="step3_pbcsetup"
6metal="MG"
7
8parmed -p ${init}.parm7 <<_EOF
9loadRestrt ${init}.rst7
10setOverwrite True
11add12_6_4 :${metal} watermodel TIP3P
12outparm ${init}_1264.parm7 ${init}_1264.rst7
13_EOF