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#!/bin/bash
. ../MasterTest.sh
TESTNAME='Charmm parameters tests'
CleanFiles cpptraj.in test3.parm7 testdata.prm
INPUT='-i cpptraj.in'
UNITNAME='Test updating topology with Charmm parameters (single residue)'
cat > cpptraj.in <<EOF
parm lys.parm7
readdata kcx.str as charmmrtfprm name MyParm
list dataset
updateparameters parmindex 0 setname MyParm
parmwrite out test3.parm7
writedata testdata.prm lys.parm7
EOF
RunCpptraj "$UNITNAME"
DoTest test3.parm7.save test3.parm7 -I %VERSION
DoTest testdata.prm.save testdata.prm
EndTest
exit 0
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