source/unres/src_MD/src/md-diff/mts/verlet2.f

   1 c---------------------------------------------------------------------
   2       subroutine verlet2
   3 c  Step 2 of the velocity Verlet algorithm: update 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.CHAIN'
  10       include 'COMMON.DERIV'
  11       include 'COMMON.GEO'
  12       include 'COMMON.LOCAL'
  13       include 'COMMON.INTERACT'
  14       include 'COMMON.IOUNITS'
  15       include 'COMMON.NAMES'
  16       do j=1,3
  17         d_t(j,0)=d_t_new(j,0)+0.5d0*d_a(j,0)*d_time
  18       enddo
  19       do i=nnt,nct-1
  20         do j=1,3
  21           d_t(j,i)=d_t_new(j,i)+0.5d0*d_a(j,i)*d_time
  22         enddo
  23       enddo
  24       do i=nnt,nct
  25         if (itype(i).ne.10) then
  26           inres=i+nres
  27           do j=1,3
  28             d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
  29           enddo
  30         endif
  31       enddo
  32       return
  33       end