source/unres/src_MD/src/md-diff/np/verlet_bath.f

   1 c-----------------------------------------------------------------------
   2       subroutine verlet_bath
   3 c
   4 c  Coupling to the thermostat by using the Berendsen algorithm
   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.NAMES'
  18       double precision T_half,fact
  19 c
  20       T_half=2.0d0/(dimen*Rb)*EK
  21       fact=dsqrt(1.0d0+(d_time/tau_bath)*(t_bath/T_half-1.0d0))
  22 c      write(iout,*) "T_half", T_half
  23 c      write(iout,*) "EK", EK
  24 c      write(iout,*) "fact", fact
  25       do j=1,3
  26         d_t(j,0)=fact*d_t(j,0)
  27       enddo
  28       do i=nnt,nct-1
  29         do j=1,3
  30           d_t(j,i)=fact*d_t(j,i)
  31         enddo
  32       enddo
  33       do i=nnt,nct
  34         if (itype(i).ne.10) then
  35           inres=i+nres
  36           do j=1,3
  37             d_t(j,inres)=fact*d_t(j,inres)
  38           enddo
  39         endif
  40       enddo
  41       return
  42       end