source/unres/src_MD/md-diff/np/tnp_respa_i_step2.f

   1 c---------------------------------------------------------------------
   2
   3       subroutine tnp_respa_i_step2
   4 c  Step 2 of the velocity Verlet algorithm: update velocities
   5       implicit real*8 (a-h,o-z)
   6       include 'DIMENSIONS'
   7       include 'COMMON.CONTROL'
   8       include 'COMMON.VAR'
   9       include 'COMMON.MD'
  10       include 'COMMON.CHAIN'
  11       include 'COMMON.DERIV'
  12       include 'COMMON.GEO'
  13       include 'COMMON.LOCAL'
  14       include 'COMMON.INTERACT'
  15       include 'COMMON.IOUNITS'
  16       include 'COMMON.NAMES'
  17
  18       double precision d_time_s
  19
  20       EK=EK*(s_np/s12_np)**2
  21       HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen)
  22       pi_np=pistar+0.5*d_time*(2*EK-dimen*Rb*t_bath
  23      &                              -HNose1+Csplit)
  24
  25 cr      print '(a,5f)','i_step2',EK,potE,HNose1,pi_np,E_long
  26       d_time_s=d_time*0.5*s12_np
  27 c      d_time_s=d_time*0.5*s_np
  28
  29       do j=1,3
  30         d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s
  31       enddo
  32       do i=nnt,nct-1
  33         do j=1,3
  34           d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s
  35         enddo
  36       enddo
  37       do i=nnt,nct
  38         if (itype(i).ne.10) then
  39           inres=i+nres
  40           do j=1,3
  41             d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s
  42           enddo
  43         endif
  44       enddo
  45
  46       s_np=s12_np
  47
  48       return
  49       end