Hello everyone,
Below is the script I am using for force calculation. I have the following questions.
1. I want to write the forces of all frames into a single file? How do I do it append does not work?
2. Both "TEST FIRST" and "COOR FORCE COMP" gives the same values but later is faster so which would you recommend?
3. Should I use UPDATe keyword in the loop before "COOR FORCE COMP"?
NBOND CUTNB @ctl CUTIM @ctl CTOFnb @rc CTONnb @ci -
atom vatom vdistance -
VSWITCH SHIFT CDIE eps 1.0 e14fac 1.0 wmin 1.5
! ENERGY
!================================================================
!Set up for reading coordinate sets from the trajectory and writing data
!================================================================
OPEN READ UNIT 51 FILE NAME ./prod/diala_recen.dcd
TRAJECTORY QUERY UNIT 51
OPEN UNIT 12 WRITE CARD NAME ./anal/forces/all_forces.dat
calc nstop = ?NFILE ! last step = number of frames * runs per frame * steps per run
TRAJECTORY FIRSTU 51 NUNIT 1 IREAD BEGIN 0 STOP ?NFILE
SET frame 0
LABEL TimeFrame
TRAJ READ
ENERGY
DEFINE FATOMS SELE SEGID PRT END
! TEST FIRST TOL 0.00000001 UNIT 12 CRYSTAL SELE FATOMS END
COOR FORCE COMP
WRITE COOR CARD UNIT 12 COMP SELE FATOMS END
* title
*
! CLOSE UNIT 12
increment frame
if frame .LT. 10 GOTO TimeFrame !!!! small run to check that script runs correctly
! if frame .LT. ?NFILE GOTO TimeFrame
STOP
Thank-you,
Regards,
Rohit
