* Perturbational script
*

open read unit 15  file name "/usr/people/busath/charmm/AMINO.BIN"
read rtf unit 15 file
close unit 15

open read unit 10 file name "/usr/people/busath/charmm/parma.bin"
read param unit 10 file
close unit 10


OPEN READ UNIT 12 CARD NAME "/usr/people/tap/7Apsf/casuc7A.psf"
READ PSF UNIT 12 CARD
CLOSE UNIT 12

OPEN READ UNIT 11 CARD NAME "/usr/people/tap/7Apsf/casuc7A.crd"
READ COOR UNIT 11 CARD
CLOSE UNIT 11

stream "ssbp.str"

scalar fbeta set 50 sele all end

mini ABNR nstep 600 nprint 100 -
     switch vswitch cutnb 50 ctonnb 48 ctofnb 49 


OPEN WRIT UNIT 32 FILE NAME "CA7simul1.dcd"
OPEN WRIT UNIT 34 CARD NAME "CA7simul1.ene"


SHAKE BONH

DYNA LANG START -
    TBATH 300 RBUFFER 0 ECHECK 50 -
    NSTEP 300 TIMESTEP 0.001 -
    IPRFRQ 1000 IHTFRQ 0 -
    IUNREA 33 IUNCRD 32 IUNVEL -1 KUNIT 34 -
    NPRINT 10 NSAVC 10 NSAVV 0 -
    INBFRQ 5 IHBFRQ 0 -
    FIRSTT 300.0 FINALT 300.0 -
    IASORS 0 IASVEL 1 ISCVEL 0 ICHECW 1 TWINDH 20.0 TWINDL -20.0 -

OPEN WRIT UNIT 41 CARD NAME "casuc7-1.crd"
WRIT COOR UNIT 41 CARD
CLOSE UNIT 34

SHAKE OFF

mini ABNR nstep 300 nprint 100 


OPEN WRIT UNIT 32 FILE NAME "CA7simul1.dcd"
OPEN WRIT UNIT 34 CARD NAME "CA7simul1.ene"


SHAKE BONH

DYNA LANG START -
    TBATH 300 RBUFFER 0 ECHECK 50 -
    NSTEP 300 TIMESTEP 0.001 -
    IPRFRQ 1000 IHTFRQ 0 -
    IUNREA 33 IUNCRD 32 IUNVEL -1 KUNIT 34 -
    NPRINT 10 NSAVC 10 NSAVV 0 -
    INBFRQ 5 IHBFRQ 0 -
    FIRSTT 300.0 FINALT 300.0 -
    IASORS 0 IASVEL 1 ISCVEL 0 ICHECW 1 TWINDH 20.0 TWINDL -20.0 -

OPEN WRIT UNIT 41 CARD NAME "casuc7-2.crd"
WRIT COOR UNIT 41 CARD
CLOSE UNIT 34

SHAKE OFF

mini ABNR nstep 300 nprint 100 


OPEN WRIT UNIT 32 FILE NAME "CA7simul1.dcd"
OPEN WRIT UNIT 34 CARD NAME "CA7simul1.ene"


SHAKE BONH

DYNA LANG START -
    TBATH 300 RBUFFER 0 ECHECK 50 -
    NSTEP 300 TIMESTEP 0.001 -
    IPRFRQ 1000 IHTFRQ 0 -
    IUNREA 33 IUNCRD 32 IUNVEL -1 KUNIT 34 -
    NPRINT 10 NSAVC 10 NSAVV 0 -
    INBFRQ 5 IHBFRQ 0 -
    FIRSTT 300.0 FINALT 300.0 -
    IASORS 0 IASVEL 1 ISCVEL 0 ICHECW 1 TWINDH 20.0 TWINDL -20.0 -

OPEN WRIT UNIT 41 CARD NAME "casuc7-3.crd"
WRIT COOR UNIT 41 CARD
CLOSE UNIT 34

SHAKE OFF

mini ABNR nstep 300 nprint 100 


OPEN WRIT UNIT 32 FILE NAME "CA7simul1.dcd"
OPEN WRIT UNIT 34 CARD NAME "CA7simul1.ene"


SHAKE BONH

DYNA LANG START -
    TBATH 300 RBUFFER 0 ECHECK 50 -
    NSTEP 300 TIMESTEP 0.001 -
    IPRFRQ 1000 IHTFRQ 0 -
    IUNREA 33 IUNCRD 32 IUNVEL -1 KUNIT 34 -
    NPRINT 10 NSAVC 10 NSAVV 0 -
    INBFRQ 5 IHBFRQ 0 -
    FIRSTT 300.0 FINALT 300.0 -
    IASORS 0 IASVEL 1 ISCVEL 0 ICHECW 1 TWINDH 20.0 TWINDL -20.0 -

OPEN WRIT UNIT 41 CARD NAME "casuc7-4.crd"
WRIT COOR UNIT 41 CARD
CLOSE UNIT 34

SHAKE OFF

mini ABNR nstep 300 nprint 100 


OPEN WRIT UNIT 32 FILE NAME "CA7simul1.dcd"
OPEN WRIT UNIT 34 CARD NAME "CA7simul1.ene"


SHAKE BONH

DYNA LANG START -
    TBATH 300 RBUFFER 0 ECHECK 50 -
    NSTEP 300 TIMESTEP 0.001 -
    IPRFRQ 1000 IHTFRQ 0 -
    IUNREA 33 IUNCRD 32 IUNVEL -1 KUNIT 34 -
    NPRINT 10 NSAVC 10 NSAVV 0 -
    INBFRQ 5 IHBFRQ 0 -
    FIRSTT 300.0 FINALT 300.0 -
    IASORS 0 IASVEL 1 ISCVEL 0 ICHECW 1 TWINDH 20.0 TWINDL -20.0 -

OPEN WRIT UNIT 41 CARD NAME "casuc7-5.crd"
WRIT COOR UNIT 41 CARD
CLOSE UNIT 34

SHAKE OFF

mini ABNR nstep 600 nprint 100 

OPEN WRIT UNIT 41 CARD NAME "casuc7mini.crd"
WRIT COOR UNIT 41 CARD

ENER

STOP