/
generate_pdb_total_with_20.x
58 lines (45 loc) · 1.77 KB
/
generate_pdb_total_with_20.x
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
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
#!/bin/bash
TEMPLIST=`cat temperatures.dat`
TEMPLIST2=`cat temperatures2.dat`
## AQUI EU ESTOU GERANDO, A PARTIR DOS rend_00x.Ttraj.TEMP, usando os .PARMS, os NCDF TOTAL PARA CADA TEMPERATURA!!!
for ext in $TEMPLIST ; do
rm remd_001.Ttraj.$ext
for sm in 001 002 003 004 005 006 007 008 009 010 011 012 013 014 015 016 017 018 019 020 ; do
cpptraj $1.prmtop << EOF
trajin remd_001_small_$sm.Ttraj.$ext
parm $2
reference $2 parm $2 [pdb-file]
trajout remd_001.Ttraj.$ext append
go
EOF
done
done
#for ext in $TEMPLIST ; do
#cp remd_002.Ttraj.$ext.backup remd_002.Ttraj.$ext
#done
########for ext in $TEMPLIST ; do ## TEM QUE DIMINUIR A ENTRADA 002 , por isso estou fazendo tudo isso
######## mkdir BACKUPS
######## cp /BACKUPS/remd_002.Ttraj.$ext.backup2 BACKUPS/remd_002.Ttraj.$ext.backup3
######## cp remd_002.Ttraj.$ext.backup BACKUPS/remd_002.Ttraj.$ext.backup2
######## cp remd_002.Ttraj.$ext remd_002.Ttraj.$ext.backup
######## rm remd_002.Ttraj.$ext
######## cpptraj $1.prmtop << EOF
######## trajin remd_002.Ttraj.$ext.backup 1 last 2
######## parm $2
######## reference $2 parm $2 [pdb-file]
######## trajout remd_002.Ttraj.$ext append
######## go
########EOF
######## done
for ext in $TEMPLIST ; do
rm remd_total_Ttraj.$ext.pdb
for co in 001 002 003 004 005 006 007 008 009 010 011 012 013 014 015 016 017 018 019 020 ; do
cpptraj $1.prmtop << EOF
trajin remd_$co.Ttraj.$ext
parm $2
reference $2 parm $2 [pdb-file]
trajout remd_total_Ttraj.$ext.pdb pdb append
go
EOF
done
done