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#!/bin/bash
. ../MasterTest.sh
CleanFiles cpptraj.in Final.graft.mol2
TESTNAME='Graft test'
Requires notparallel
INPUT="-i cpptraj.in"
# Combine Tyr FF14SB backbone + CB with PRY fragment
cat > cpptraj.in <<EOF
set TYRFILE = ../Test_CombineCrd/Tyr.mol2
# Load the target
parm \$TYRFILE
loadcrd \$TYRFILE parmindex 0 name TYR
# Load the source
set PRYFILE= ../Test_CombineCrd/PRY-gauss-fragment.mol2
parm \$PRYFILE
loadcrd \$PRYFILE parmindex 1 name PRY
graft \
tgt TYR \
src PRY \
name Final \
srcfitmask @O1,C5,C6,C4,H6,H5,C7,C3,H7,H4,C2 \
tgtfitmask @OH,CZ,CE1,CE2,HE1,HE2,CD1,CD2,HD1,HD2,CG \
srcmask !(@1-4) \
tgtmask @C,O,CA,HA,N,H,CB,HB2,HB3 \
bond :1@CB,:1@C2
crdout Final Final.graft.mol2
EOF
RunCpptraj "$TESTNAME"
DoTest Final.graft.mol2.save Final.graft.mol2
EndTest
exit 0
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