/
generate_pdb_total_002toobig_md.x
40 lines (29 loc) · 1.26 KB
/
generate_pdb_total_002toobig_md.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
#!/bin/bash
TEMPLIST=`cat temperatures.dat`
## AQUI EU ESTOU GERANDO, A PARTIR DOS rend_00x.Ttraj.TEMP, usando os .PARMS, os NCDF TOTAL PARA CADA TEMPERATURA!!!
for ext in 001 002 003 004 005 006 007 008 009 010 011 012 013 014 ; do ## TEM QUE DIMINUIR A ENTRADA 002 , por isso estou fazendo tudo isso
mkdir BACKUPS
cp /BACKUPS/remd_002.ncdf.$ext.backup2 BACKUPS/remd_002.ncdf.$ext.backup3
cp remd_002.ncdf.$ext.backup BACKUPS/remd_002.ncdf.$ext.backup2
cp remd_002.ncdf.$ext remd_002.ncdf.$ext.backup
rm remd_002.ncdf.$ext
cpptraj $1.prmtop << EOF
trajin remd_002.ncdf.$ext.backup 1 last 2
parm $2
reference $2 parm $2 [pdb-file]
trajout remd_002.ncdf.$ext append
go
EOF
done
for ext in 001 002 003 004 005 006 007 008 009 010 011 012 013 014 ; do
rm remd_total.$ext.pdb
for co in 001 002 003 004 005 006 ; do
cpptraj $1.prmtop << EOF
trajin remd_$co.ncdf.$ext
parm $2
reference $2 parm $2 [pdb-file]
trajout remd_total.$ext.pdb pdb append
go
EOF
done
done