source/unres/src_MD/md-diff/mts/predict_edrift.f

   1 c---------------------------------------------------------------------
   2       subroutine predict_edrift(epdrift)
   3 c
   4 c Predict the drift of the potential energy
   5 c
   6       implicit real*8 (a-h,o-z)
   7       include 'DIMENSIONS'
   8       include 'COMMON.CONTROL'
   9       include 'COMMON.VAR'
  10       include 'COMMON.MD'
  11       include 'COMMON.CHAIN'
  12       include 'COMMON.DERIV'
  13       include 'COMMON.GEO'
  14       include 'COMMON.LOCAL'
  15       include 'COMMON.INTERACT'
  16       include 'COMMON.IOUNITS'
  17       include 'COMMON.MUCA'
  18       double precision epdrift,epdriftij
  19 c Drift of the potential energy
  20       epdrift=0.0d0
  21       do i=nnt,nct
  22 c Backbone
  23         if (i.lt.nct) then
  24           do j=1,3
  25             epdriftij=dabs((d_a(j,i)-d_a_old(j,i))*gcart(j,i))
  26             if (lmuca) epdriftij=epdriftij*factor
  27 c            write (iout,*) "back",i,j,epdriftij
  28             if (epdriftij.gt.epdrift) epdrift=epdriftij
  29           enddo
  30         endif
  31 c Side chains
  32         if (itype(i).ne.10) then
  33           do j=1,3
  34             epdriftij=
  35      &       dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
  36             if (lmuca) epdriftij=epdriftij*factor
  37 c            write (iout,*) "side",i,j,epdriftij
  38             if (epdriftij.gt.epdrift) epdrift=epdriftij
  39           enddo
  40         endif
  41       enddo
  42       epdrift=0.5d0*epdrift*d_time*d_time
  43 c      write (iout,*) "epdrift",epdrift
  44       return
  45       end