source/unres/src_MD/md-diff/md/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       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),stochforcvecV(MAXRES6)
  18       common /stochcalc/ stochforcvec
  19 c
  20 c Compute the stochastic forces which contribute to velocity change
  21 c
  22       call stochastic_force(stochforcvecV)
  23
  24       do i=1,dimen
  25         ddt1=0.0d0
  26         ddt2=0.0d0
  27         do j=1,dimen
  28           ddt1=ddt1+vfric_mat(i,j)*d_a_work(j)
  29           ddt2=ddt2+vrand_mat1(i,j)*stochforcvec(j)+
  30      &     vrand_mat2(i,j)*stochforcvecV(j)
  31         enddo
  32         d_t_work(i)=d_t_work_new(i)+0.5d0*ddt1+ddt2
  33       enddo
  34       do j=1,3
  35         d_t(j,0)=d_t_work(j)
  36       enddo
  37       ind=3
  38       do i=nnt,nct-1
  39         do j=1,3
  40           d_t(j,i)=d_t_work(ind+j)
  41         enddo
  42         ind=ind+3
  43       enddo
  44       do i=nnt,nct
  45         if (itype(i).ne.10) then
  46           inres=i+nres
  47           do j=1,3
  48             d_t(j,inres)=d_t_work(ind+j)
  49           enddo
  50           ind=ind+3
  51         endif
  52       enddo
  53       return
  54       end