* 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/mgcabpball.psf"
READ PSF UNIT 12 CARD
CLOSE UNIT 12

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

shake off

energy

!CONS FIX SELE .NOT. (POINT 0.0 0.0 0.0 CUT 12.0) END
scalar fbeta set 50 SELE .NOT. (POINT 0.0 0.0 0.0 CUT 8.0) END


!energy

! minimize initial state so initial forces will be small.
MINI SD NSTEP 50 ATOM  FSHIFT CDIE  VDW VSHIFT  -
        CUTNB 50.0  CTOFNB 49.0 CTONNB 48.0 WMIN 1.5  EPS 1.0

MINI ABNR NSTEP 500 ATOM  FSHIFT CDIE  VDW VSHIFT  -
        CUTNB 50.0  CTOFNB 49.0 CTONNB 48.0 WMIN 1.5  EPS 1.0
  
FAST 0

SKIPE none

set 1 mgcabpequil_uncons

shake off
shake bonh

OPEN WRIT UNIT 31 CARD NAME "@1_heat1.RST"
OPEN WRIT UNIT 32 FILE NAME "@1_heat1.DCD"
OPEN WRIT UNIT 34 CARD NAME "@1_heat1.ENE"

DYNA STRT lang -
 RBUFFER 8.0 TBATH 100 -
 NPRINT 100 TIME 0.001000 NSAVC 10 ISVFRQ 100 NSTEP 5000 -
 IHTFRQ 0  IEQFRQ 0 NTRFRQ 0 ICHECW 0 ISEED 373450 -
 INBFRQ 5 CUTNB 50.000000 CTONNB 48.000000 CTOFNB 49.000000 -
 VSWITCH SWITCH CDIE EPS 1.000000 -
 IHBFRQ 0 -
 IUNREA 30 IUNWRI 31 IUNCRD 32 IUNVEL -1 KUNIT 34 

OPEN WRIT UNIT 41 CARD NAME "@1_heat1.CRD"
WRIT COOR UNIT 41 CARD
* Coordinates after equilibration dynamics
*

CLOS UNIT 31
CLOS UNIT 34
CLOS UNIT 30



OPEN READ UNIT 30 CARD NAME "@1_heat1.RST"
OPEN WRIT UNIT 31 CARD NAME "@1_heat2.RST"
OPEN WRIT UNIT 32 FILE NAME "@1_heat2.DCD"
OPEN WRIT UNIT 34 CARD NAME "@1_heat2.ENE"

DYNA RESTRT lang -
 RBUFFER 8.0 TBATH 200 -
 NPRINT 100 TIME 0.001000 NSAVC 10 ISVFRQ 100 NSTEP 5000 -
 IHTFRQ 0  IEQFRQ 0 NTRFRQ 0 ICHECW 0 ISEED 373450 -
 INBFRQ 5 CUTNB 50.000000 CTONNB 48.000000 CTOFNB 49.000000 -
 VSWITCH SWITCH CDIE EPS 1.000000 -
 IHBFRQ 0 -
 IUNREA 30 IUNWRI 31 IUNCRD 32 IUNVEL -1 KUNIT 34

OPEN WRIT UNIT 41 CARD NAME "@1_heat2.CRD"
WRIT COOR UNIT 41 CARD
 
CLOS UNIT 31
CLOS UNIT 34
CLOS UNIT 30



OPEN READ UNIT 30 CARD NAME "@1_heat2.RST"
OPEN WRIT UNIT 31 CARD NAME "@1_heat3.RST"
OPEN WRIT UNIT 32 FILE NAME "@1_heat3.DCD"
OPEN WRIT UNIT 34 CARD NAME "@1_heat3.ENE"

DYNA RESTRT lang -
 RBUFFER 8.0 TBATH 300 -
 NPRINT 100 TIME 0.001000 NSAVC 10 ISVFRQ 100 NSTEP 5000 -
 IHTFRQ 0  IEQFRQ 0 NTRFRQ 0 ICHECW 0 ISEED 373450 -
 INBFRQ 5 CUTNB 50.000000 CTONNB 48.000000 CTOFNB 49.000000 -
 VSWITCH SWITCH CDIE EPS 1.000000 -
 IHBFRQ 0 -
 IUNREA 30 IUNWRI 31 IUNCRD 32 IUNVEL -1 KUNIT 34

OPEN WRIT UNIT 41 CARD NAME "@1_heat3.CRD"
WRIT COOR UNIT 41 CARD

CLOS UNIT 31
CLOS UNIT 34
CLOS UNIT 30

OPEN READ UNIT 30 CARD NAME "@1_heat3.RST"
OPEN WRIT UNIT 31 CARD NAME "@1_simul.RST"
OPEN WRIT UNIT 32 FILE NAME "@1_simul.DCD"
OPEN WRIT UNIT 34 CARD NAME "@1_simul.ENE"

SHAKE OFF
SHAKE BONH

DYNA RESTRT lang -
 RBUFFER 8.0 TBATH 300 -
 NPRINT 100 TIME 0.001000 NSAVC 10 ISVFRQ 100 NSTEP 20000 -
 IHTFRQ 0 IEQFRQ 0 NTRFRQ 0 ICHECW 0 ISEED 418194 -
 INBFRQ 5 CUTNB 50.000000 CTONNB 48.000000 CTOFNB 49.000000 -
 VSWITCH SWITCH CDIE EPS 1.000000 -
 IHBFRQ 0 -
 IUNREA 30 IUNWRI 31 IUNCRD 32 IUNVEL -1 KUNIT 34 

OPEN WRIT UNIT 41 CARD NAME "@1_simul.CRD"
WRIT COOR UNIT 41 CARD
* Coordinates after production dynamics
*



CLOS UNIT 30
CLOS UNIT 31
CLOS UNIT 34
CLOS UNIT 41
CLOS UNIT 10

energy

STOP