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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles remd.in d1.offset.dat d1.crd.dat d1.nc.dat temp.crd.* \
temp0.crd.* d1.ensemble.dat d1.ensemble.dat.? all.dat
TESTNAME='Replica exchange trajectory tests'
Requires maxthreads 10
INPUT="-i remd.in"
# Test 0
UNITNAME='CRD Replica Trajectory Run with offset'
CheckFor maxthreads 5
if [ $? -eq 0 ] ; then
cat > remd.in <<EOF
noprogress
parm ala2.99sb.mbondi2.parm7
trajin rem.crd.000 remdtraj remdtrajtemp 492.2 1 11 2
distance d1 out d1.offset.dat @1 @21
EOF
RunCpptraj "$UNITNAME"
DoTest d1.offset.dat.save d1.offset.dat
fi
# Test 1
cat > remd.in <<EOF
noprogress
parm ala2.99sb.mbondi2.parm7
trajin rem.crd.000 remdtraj remdtrajtemp 492.2
distance d1 out d1.crd.dat @1 @21
EOF
RunCpptraj "CRD Replica Trajectory Run"
DoTest d1.crd.dat.save d1.crd.dat
# Test 2
UNITNAME='NetCDF Replica Trajectory Run test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > remd.in <<EOF
noprogress
parm ala2.99sb.mbondi2.parm7
trajin rem.nc.000 remdtraj remdtrajtemp 492.2
distance d1 out d1.nc.dat @1 @21
EOF
RunCpptraj "$UNITNAME"
DoTest d1.nc.dat.save d1.nc.dat
fi
# Remdout test
UNITNAME='CRD Replica Trajectory Run with remdout'
CheckFor nthreads 4
if [ $? -eq 0 ] ; then
# Create trajectories at all temperatures.
for T in 300.00 384.30 492.20 630.50 ; do
cat > remd.in <<EOF
noprogress
parm ala2.99sb.mbondi2.parm7
trajin rem.crd.000 remdtraj remdtrajtemp $T
trajout temp0.crd.$T
EOF
RunCpptraj "CRD Replica Trajectory Run: Generating $T traj"
done
# Convert ensemble to temperature trajectories in 1 step
cat > remd.in <<EOF
noprogress
parm ala2.99sb.mbondi2.parm7
ensemble rem.crd.000
trajout temp.crd
distance d1 out d1.ensemble.dat @1 @21
EOF
RunCpptraj "CRD Replica Trajectory Run with remdout"
if [ -z "$DO_PARALLEL" ] ; then
DoTest d1.ensemble.dat.save d1.ensemble.dat
else
cat d1.ensemble.dat.? > all.dat
DoTest all.dat.save all.dat
fi
DoTest temp0.crd.300.00 temp.crd.0
DoTest temp0.crd.384.30 temp.crd.1
DoTest temp0.crd.492.20 temp.crd.2
DoTest temp0.crd.630.50 temp.crd.3
fi
EndTest
exit 0
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