source/unres/src_MD/md-diff/np/tnp_step2.f

   1 c-----------------------------------------------------------------
   2       subroutine tnp_step2
   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
  17       double precision d_time_s
  18
  19       EK=EK*(s_np/s12_np)**2
  20       HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen)
  21       pi_np=pistar+0.5*d_time*(2*EK-dimen*Rb*t_bath)
  22      &                              -0.5*d_time*(HNose1-H0)
  23
  24 cd      write(iout,'(a,4f)') 'mmm',EK,potE,HNose1,pi_np
  25       d_time_s=d_time*0.5*s12_np
  26
  27       do j=1,3
  28         d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s
  29       enddo
  30       do i=nnt,nct-1
  31         do j=1,3
  32           d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s
  33         enddo
  34       enddo
  35       do i=nnt,nct
  36         if (itype(i).ne.10) then
  37           inres=i+nres
  38           do j=1,3
  39             d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s
  40           enddo
  41         endif
  42       enddo
  43
  44       s_np=s12_np
  45
  46       return
  47       end