1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
|
#!/bin/bash
. ../MasterTest.sh
CleanFiles log.in trepidx.agr mremdreptime.dat ph.repidx.agr ph.stats.dat \
accept.dat tcharmm.accept.dat tcharmm.edata.dat
INPUT="-i log.in"
cat > log.in <<EOF
readdata trem.log crdidx 1,2,3,4,5,6,7,8
runanalysis remlog trem.log out trepidx.agr repidx name Tcrd acceptout accept.dat
readdata rem.log.1.save rem.log.2.save dimfile remd.dim as remlog nosearch
remlog rem.log.1.save stats reptime mremdreptime.dat
readdata ph.rem.log name PH
runanalysis remlog PH out ph.repidx.agr repidx stats statsout ph.stats.dat \
reptime ph.stats.dat name pHrem printtrips
readdata replica.exch_0 nrep 4 name Tcharmm
remlog Tcharmm acceptout tcharmm.accept.dat \
edata edataout tcharmm.edata.dat name Charmm
EOF
RunCpptraj "Replica log read/analyze test."
DoTest trepidx.agr.save trepidx.agr
DoTest accept.dat.save accept.dat
DoTest mremdreptime.dat.save mremdreptime.dat
DoTest ph.repidx.agr.save ph.repidx.agr
DoTest ph.stats.dat.save ph.stats.dat
DoTest tcharmm.accept.dat.save tcharmm.accept.dat
DoTest tcharmm.edata.dat.save tcharmm.edata.dat
EndTest
exit 0
|
