source/unres/src_MD/src/md-diff/mts/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 #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)
  22       common /stochcalc/ stochforcvec
  23       logical lprn /.false./
  24
  25 c      write (iout,*) "dc_old"
  26 c      do i=0,nres
  27 c        write (iout,'(i5,3f10.5,5x,3f10.5)')
  28 c     &   i,(dc_old(j,i),j=1,3),(dc_old(j,i+nres),j=1,3)
  29 c      enddo
  30       do j=1,3
  31         dc_work(j)=dc_old(j,0)
  32         d_t_work(j)=d_t_old(j,0)
  33         d_a_work(j)=d_a_old(j,0)
  34       enddo
  35       ind=3
  36       do i=nnt,nct-1
  37         do j=1,3
  38           dc_work(ind+j)=dc_old(j,i)
  39           d_t_work(ind+j)=d_t_old(j,i)
  40           d_a_work(ind+j)=d_a_old(j,i)
  41         enddo
  42         ind=ind+3
  43       enddo
  44       do i=nnt,nct
  45         if (itype(i).ne.10) then
  46           do j=1,3
  47             dc_work(ind+j)=dc_old(j,i+nres)
  48             d_t_work(ind+j)=d_t_old(j,i+nres)
  49             d_a_work(ind+j)=d_a_old(j,i+nres)
  50           enddo
  51           ind=ind+3
  52         endif
  53       enddo
  54 #ifndef LANG0
  55       if (lprn) then
  56       write (iout,*)
  57      &  "pfric_mat, vfric_mat, afric_mat, prand_mat, vrand_mat1,",
  58      &  " vrand_mat2"
  59       do i=1,dimen
  60         do j=1,dimen
  61           write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j),
  62      &      vfric_mat(i,j),afric_mat(i,j),
  63      &      prand_mat(i,j),vrand_mat1(i,j),vrand_mat2(i,j)
  64         enddo
  65       enddo
  66       endif
  67       do i=1,dimen
  68         ddt1=0.0d0
  69         ddt2=0.0d0
  70         do j=1,dimen
  71           dc_work(i)=dc_work(i)+vfric_mat(i,j)*d_t_work(j)
  72      &      +afric_mat(i,j)*d_a_work(j)+prand_mat(i,j)*stochforcvec(j)
  73           ddt1=ddt1+pfric_mat(i,j)*d_t_work(j)
  74           ddt2=ddt2+vfric_mat(i,j)*d_a_work(j)
  75         enddo
  76         d_t_work_new(i)=ddt1+0.5d0*ddt2
  77         d_t_work(i)=ddt1+ddt2
  78       enddo
  79 #endif
  80       do j=1,3
  81         dc(j,0)=dc_work(j)
  82         d_t(j,0)=d_t_work(j)
  83       enddo
  84       ind=3
  85       do i=nnt,nct-1
  86         do j=1,3
  87           dc(j,i)=dc_work(ind+j)
  88           d_t(j,i)=d_t_work(ind+j)
  89         enddo
  90         ind=ind+3
  91       enddo
  92       do i=nnt,nct
  93         if (itype(i).ne.10) then
  94           inres=i+nres
  95           do j=1,3
  96             dc(j,inres)=dc_work(ind+j)
  97             d_t(j,inres)=d_t_work(ind+j)
  98           enddo
  99           ind=ind+3
 100         endif
 101       enddo
 102       return
 103       end