source/unres/src_MD/md-diff/mts/sd_verlet2.f

   1 c--------------------------------------------------------------------------
   2       subroutine sd_verlet2
   3 c  Calculating the adjusted velocities for accelerations
   4       implicit real*8 (a-h,o-z)
   5       include 'DIMENSIONS'
   6       include 'COMMON.CONTROL'
   7       include 'COMMON.VAR'
   8       include 'COMMON.MD'
   9 #ifndef LANG0
  10       include 'COMMON.LANGEVIN'
  11 #else
  12       include 'COMMON.LANGEVIN.lang0'
  13 #endif
  14       include 'COMMON.CHAIN'
  15       include 'COMMON.DERIV'
  16       include 'COMMON.GEO'
  17       include 'COMMON.LOCAL'
  18       include 'COMMON.INTERACT'
  19       include 'COMMON.IOUNITS'
  20       include 'COMMON.NAMES'
  21       double precision stochforcvec(MAXRES6),stochforcvecV(MAXRES6)
  22       common /stochcalc/ stochforcvec
  23 c
  24 c Compute the stochastic forces which contribute to velocity change
  25 c
  26       call stochastic_force(stochforcvecV)
  27
  28 #ifndef LANG0
  29       do i=1,dimen
  30         ddt1=0.0d0
  31         ddt2=0.0d0
  32         do j=1,dimen
  33           ddt1=ddt1+vfric_mat(i,j)*d_a_work(j)
  34           ddt2=ddt2+vrand_mat1(i,j)*stochforcvec(j)+
  35      &     vrand_mat2(i,j)*stochforcvecV(j)
  36         enddo
  37         d_t_work(i)=d_t_work_new(i)+0.5d0*ddt1+ddt2
  38       enddo
  39 #endif
  40       do j=1,3
  41         d_t(j,0)=d_t_work(j)
  42       enddo
  43       ind=3
  44       do i=nnt,nct-1
  45         do j=1,3
  46           d_t(j,i)=d_t_work(ind+j)
  47         enddo
  48         ind=ind+3
  49       enddo
  50       do i=nnt,nct
  51         if (itype(i).ne.10) then
  52           inres=i+nres
  53           do j=1,3
  54             d_t(j,inres)=d_t_work(ind+j)
  55           enddo
  56           ind=ind+3
  57         endif
  58       enddo
  59       return
  60       end