source/unres/src_MD/md-diff/md/sd_verlet1.f

   1 c-------------------------------------------------------------
   2       subroutine sd_verlet1
   3 c Applying stochastic velocity Verlet algorithm - step 1 to velocities
   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       logical lprn /.false./
  20
  21 c      write (iout,*) "dc_old"
  22 c      do i=0,nres
  23 c        write (iout,'(i5,3f10.5,5x,3f10.5)')
  24 c     &   i,(dc_old(j,i),j=1,3),(dc_old(j,i+nres),j=1,3)
  25 c      enddo
  26       do j=1,3
  27         dc_work(j)=dc_old(j,0)
  28         d_t_work(j)=d_t_old(j,0)
  29         d_a_work(j)=d_a_old(j,0)
  30       enddo
  31       ind=3
  32       do i=nnt,nct-1
  33         do j=1,3
  34           dc_work(ind+j)=dc_old(j,i)
  35           d_t_work(ind+j)=d_t_old(j,i)
  36           d_a_work(ind+j)=d_a_old(j,i)
  37         enddo
  38         ind=ind+3
  39       enddo
  40       do i=nnt,nct
  41         if (itype(i).ne.10) then
  42           do j=1,3
  43             dc_work(ind+j)=dc_old(j,i+nres)
  44             d_t_work(ind+j)=d_t_old(j,i+nres)
  45             d_a_work(ind+j)=d_a_old(j,i+nres)
  46           enddo
  47           ind=ind+3
  48         endif
  49       enddo
  50
  51       if (lprn) then
  52       write (iout,*)
  53      &  "pfric_mat, vfric_mat, afric_mat, prand_mat, vrand_mat1,",
  54      &  " vrand_mat2"
  55       do i=1,dimen
  56         do j=1,dimen
  57           write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j),
  58      &      vfric_mat(i,j),afric_mat(i,j),
  59      &      prand_mat(i,j),vrand_mat1(i,j),vrand_mat2(i,j)
  60         enddo
  61       enddo
  62       endif
  63       do i=1,dimen
  64         ddt1=0.0d0
  65         ddt2=0.0d0
  66         do j=1,dimen
  67           dc_work(i)=dc_work(i)+vfric_mat(i,j)*d_t_work(j)
  68      &      +afric_mat(i,j)*d_a_work(j)+prand_mat(i,j)*stochforcvec(j)
  69           ddt1=ddt1+pfric_mat(i,j)*d_t_work(j)
  70           ddt2=ddt2+vfric_mat(i,j)*d_a_work(j)
  71         enddo
  72         d_t_work_new(i)=ddt1+0.5d0*ddt2
  73         d_t_work(i)=ddt1+ddt2
  74       enddo
  75       do j=1,3
  76         dc(j,0)=dc_work(j)
  77         d_t(j,0)=d_t_work(j)
  78       enddo
  79       ind=3
  80       do i=nnt,nct-1
  81         do j=1,3
  82           dc(j,i)=dc_work(ind+j)
  83           d_t(j,i)=d_t_work(ind+j)
  84         enddo
  85         ind=ind+3
  86       enddo
  87       do i=nnt,nct
  88         if (itype(i).ne.10) then
  89           inres=i+nres
  90           do j=1,3
  91             dc(j,inres)=dc_work(ind+j)
  92             d_t(j,inres)=d_t_work(ind+j)
  93           enddo
  94           ind=ind+3
  95         endif
  96       enddo
  97       return
  98       end