* Perturbational script
*

open read unit 15  file name "../AMINO.BIN"
read rtf unit 15 file
close unit 15

open read unit 10 file name "../parmd.bin"
read param unit 10 file
close unit 10

OPEN READ UNIT 12 CARD NAME "../psf/cacitball.psf"
READ PSF UNIT 12 CARD
CLOSE UNIT 12

OPEN READ UNIT 11 CARD NAME "../psf/cacitball.crd"
READ COOR UNIT 11 CARD
CLOSE UNIT 11

OPEN READ UNIT 41 FILE NAME "CACITEQUIL_simul.DCD"
TRAJECTORY IREAD 41 NREAD 1

NBONDS CUTNB 50.0 CTOFNB 49.0 CTONNB 48.0

OPEN WRITE UNIT 31 CARD NAME "CACIT-cit"
OPEN WRITE UNIT 32 CARD NAME "CACIT-ion-H2O
OPEN WRITE UNIT 33 CARD NAME "CACIT-H2O" 
OPEN WRITE UNIT 34 CARD NAME "CACIT-ion-cit"
OPEN WRITE UNIT 35 CARD NAME "CACIT-ion"
OPEN WRITE UNIT 36 CARD NAME "CACIT-H2O-cit"

prnlev 4
set 1 1 
label loop
traj read


COOR TRANS XDIR 1000 sele segi CITR end
CONS FIX sele .NOT. segi CITR end
ENER
WRITE TITLE UNIT 31
* @1	?ENER	?BOND	?ANGL	?DIHE	?IMPR	?VDW	?ELEC
CONS FIX sele NONE end
COOR TRANS XDIR -1000 sele segi CITR end
ENER
INTE sele segi ION end sele segi SOLV end 
WRITE TITLE UNIT 32
* @1	?ENER	?VDW	?ELEC

COOR TRANS XDIR 1000 sele segi SOLV end
CONS FIX sele segi ION .OR. segi CITR end
ENER
WRITE TITLE UNIT 33
* @1    ?ENER   ?BOND   ?ANGL   ?DIHE   ?IMPR   ?VDW    ?ELEC
CONS FIX sele NONE end
COOR TRANS XDIR -1000 sele segi SOLV end
ENER
INTE sele segi ION end sele segi CITR end 
WRITE TITLE UNIT 34
* @1    ?ENER   ?VDW    ?ELEC

COOR TRANS XDIR 1000 sele segi ION end
CONS FIX sele .NOT. segi ION end
ENER
WRITE TITLE UNIT 35
* @1    ?ENER   ?BOND   ?ANGL   ?DIHE   ?IMPR   ?VDW    ?ELEC
CONS FIX sele NONE end
COOR TRANS XDIR -1000 sele segi ION end
ENER
INTE sele segi SOLV end sele segi CITR end 
WRITE TITLE UNIT 36
* @1    ?ENER   ?VDW    ?ELEC

incr 1 by 1
if 1 .lt. 2000.5 goto loop

STOP