source/unres/src_MD/src/md-diff/np/sddir_precalc.f

   1
   2       subroutine sddir_precalc
   3 c Applying velocity Verlet algorithm - step 1 to coordinates
   4       implicit real*8 (a-h,o-z)
   5       include 'DIMENSIONS'
   6       include 'COMMON.CONTROL'
   7       include 'COMMON.VAR'
   8       include 'COMMON.MD'
   9       include 'COMMON.LANGEVIN'
  10       include 'COMMON.CHAIN'
  11       include 'COMMON.DERIV'
  12       include 'COMMON.GEO'
  13       include 'COMMON.LOCAL'
  14       include 'COMMON.INTERACT'
  15       include 'COMMON.IOUNITS'
  16       include 'COMMON.NAMES'
  17       double precision stochforcvec(MAXRES6)
  18       common /stochcalc/ stochforcvec
  19 c
  20 c Compute friction and stochastic forces
  21 c
  22       call friction_force
  23       call stochastic_force(stochforcvec)
  24 c
  25 c Compute the acceleration due to friction forces (d_af_work) and stochastic
  26 c forces (d_as_work)
  27 c
  28       do i=1,dimen
  29         d_af_work(i)=0.0d0
  30         d_as_work(i)=0.0d0
  31         do j=1,dimen
  32           d_af_work(i)=d_af_work(i)+Ginv(i,j)*fric_work(j)
  33           d_as_work(i)=d_as_work(i)+Ginv(i,j)*stochforcvec(j)
  34         enddo
  35       enddo
  36       return
  37       end