source/unres/src_MD/src/md-diff/mts/sd_verlet1_ciccotti.f

   1 c-------------------------------------------------------------
   2       subroutine sd_verlet1_ciccotti
   3 c Applying stochastic velocity Verlet algorithm - step 1 to velocities
   4       implicit real*8 (a-h,o-z)
   5       include 'DIMENSIONS'
   6 #ifdef MPI
   7       include 'mpif.h'
   8 #endif
   9       include 'COMMON.CONTROL'
  10       include 'COMMON.VAR'
  11       include 'COMMON.MD'
  12 #ifndef LANG0
  13       include 'COMMON.LANGEVIN'
  14 #else
  15       include 'COMMON.LANGEVIN.lang0'
  16 #endif
  17       include 'COMMON.CHAIN'
  18       include 'COMMON.DERIV'
  19       include 'COMMON.GEO'
  20       include 'COMMON.LOCAL'
  21       include 'COMMON.INTERACT'
  22       include 'COMMON.IOUNITS'
  23       include 'COMMON.NAMES'
  24       double precision stochforcvec(MAXRES6)
  25       common /stochcalc/ stochforcvec
  26       logical lprn /.false./
  27
  28 c      write (iout,*) "dc_old"
  29 c      do i=0,nres
  30 c        write (iout,'(i5,3f10.5,5x,3f10.5)')
  31 c     &   i,(dc_old(j,i),j=1,3),(dc_old(j,i+nres),j=1,3)
  32 c      enddo
  33       do j=1,3
  34         dc_work(j)=dc_old(j,0)
  35         d_t_work(j)=d_t_old(j,0)
  36         d_a_work(j)=d_a_old(j,0)
  37       enddo
  38       ind=3
  39       do i=nnt,nct-1
  40         do j=1,3
  41           dc_work(ind+j)=dc_old(j,i)
  42           d_t_work(ind+j)=d_t_old(j,i)
  43           d_a_work(ind+j)=d_a_old(j,i)
  44         enddo
  45         ind=ind+3
  46       enddo
  47       do i=nnt,nct
  48         if (itype(i).ne.10) then
  49           do j=1,3
  50             dc_work(ind+j)=dc_old(j,i+nres)
  51             d_t_work(ind+j)=d_t_old(j,i+nres)
  52             d_a_work(ind+j)=d_a_old(j,i+nres)
  53           enddo
  54           ind=ind+3
  55         endif
  56       enddo
  57
  58 #ifndef LANG0
  59       if (lprn) then
  60       write (iout,*)
  61      &  "pfric_mat, vfric_mat, afric_mat, prand_mat, vrand_mat1,",
  62      &  " vrand_mat2"
  63       do i=1,dimen
  64         do j=1,dimen
  65           write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j),
  66      &      vfric_mat(i,j),afric_mat(i,j),
  67      &      prand_mat(i,j),vrand_mat1(i,j),vrand_mat2(i,j)
  68         enddo
  69       enddo
  70       endif
  71       do i=1,dimen
  72         ddt1=0.0d0
  73         ddt2=0.0d0
  74         do j=1,dimen
  75           dc_work(i)=dc_work(i)+vfric_mat(i,j)*d_t_work(j)
  76      &      +afric_mat(i,j)*d_a_work(j)+prand_mat(i,j)*stochforcvec(j)
  77           ddt1=ddt1+pfric_mat(i,j)*d_t_work(j)
  78           ddt2=ddt2+vfric_mat(i,j)*d_a_work(j)
  79         enddo
  80         d_t_work_new(i)=ddt1+0.5d0*ddt2
  81         d_t_work(i)=ddt1+ddt2
  82       enddo
  83 #endif
  84       do j=1,3
  85         dc(j,0)=dc_work(j)
  86         d_t(j,0)=d_t_work(j)
  87       enddo
  88       ind=3
  89       do i=nnt,nct-1
  90         do j=1,3
  91           dc(j,i)=dc_work(ind+j)
  92           d_t(j,i)=d_t_work(ind+j)
  93         enddo
  94         ind=ind+3
  95       enddo
  96       do i=nnt,nct
  97         if (itype(i).ne.10) then
  98           inres=i+nres
  99           do j=1,3
 100             dc(j,inres)=dc_work(ind+j)
 101             d_t(j,inres)=d_t_work(ind+j)
 102           enddo
 103           ind=ind+3
 104         endif
 105       enddo
 106       return
 107       end