*  =========================================
*  JOB: 
*

! { parameters passed }
set skip 100  ! skip size for the energy calculation
set i 0  ! Counter
$SET$

! get parameters
!par and top files
$LIB$

! { psf }
open unit 1 read formatted name @path/scr/@pdb.dyna_solv.psf
read psf card unit 1
close unit 1

! { coordinates }
OPEN UNIT 1 READ FORMatted NAME @path/scr/@pdb.dyna_solv.crd
READ COORdinate CARD  UNIT 1
CLOSE UNIT 1

stream @path/inp/all-traj.dat

open unit 12 write formatted name @path/scr/@pdb.ener.inte
write title unit 12
*# JOBNAME: @pdb
*# Interaction Energy Calculation
*# Conformation   TOT.   VdW.           Elec.
*

trajectory iread 21  nread @count skip @skip


LABEL loop1
incr i by 1

traj read 
 
!NBONds ELEC ATOM SHIF CDIE VATOM VSHI VDIS CUTNb 8.500000 -
!TOFnb 7.500000 CTONnbr 6.500000 WMIN 0.9 EPS 1.0 -
!E14F 0.4 NBXM 5

NBONDS  cutnb 13.5 ctonnb 8.5 ctofnb 12.5 -
vswitch shift cdie eps 1 !- 

SKIPe  ALL EXCLude ELECtrostatic VDW
inte sele segid @fc end sele segid @sc end
 
! this is also the total int. energy, for consistency check
set a = ?ENER
set b = ?VDW
set c = ?ELEC

! Compare the 2 values of total energy, just to check
write title unit 12
* Conformational number = @i TOTAL energy = @a
* Van der Waals   =  @b      Electrostatic = @c
*

IF @i LT @{conf_n} GOTO loop1

close unit 12

stop  !pfew