source/unres/src_MD/src/md-diff/np/tnp1_respa_step2_.f

   1 c---------------------------------------------------------------------
   2       subroutine tnp1_respa_step2_
   3 c  Step 2 of the velocity Verlet algorithm: update velocities for RESPA
   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
  17       double precision d_time_s12
  18
  19       do i=0,2*nres
  20        do j=1,3
  21         d_t(j,i)=d_t_half(j,i)
  22        enddo
  23       enddo
  24
  25       call kinetic(EK)
  26       EK=EK/s12_np**2
  27
  28       d_time_s12=0.5d0*s12_np*d_time
  29
  30       do j=1,3
  31         d_t_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s12
  32       enddo
  33       do i=nnt,nct-1
  34         do j=1,3
  35           d_t_old(j,i)=d_t_old(j,i)+d_a(j,i)*d_time_s12
  36         enddo
  37       enddo
  38       do i=nnt,nct
  39         if (itype(i).ne.10) then
  40           inres=i+nres
  41           do j=1,3
  42             d_t_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s12
  43           enddo
  44         endif
  45       enddo
  46
  47 cd      write(iout,*) 'pistar',pistar,EK,E_old,potE,s12_np
  48       pistar=pistar+(EK-0.5*(E_old+potE)
  49      &       -dimen*Rb*t_bath*log(s12_np)+H0-dimen*Rb*t_bath)*d_time
  50       tmp=1+pistar/(2*Q_np)*0.5*d_time
  51       s_np=s12_np*tmp**2
  52       pi_np=pistar/tmp
  53
  54       return
  55       end