source/unres/src_MD/src/md-diff/np/tnp_respa_step2.f

   1 c---------------------------------------------------------------------
   2       subroutine tnp_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_s
  18
  19 ct1      s12_np=s_np
  20 ct2      pistar=pi_np
  21
  22 ct      call kinetic(EK)
  23 ct      HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen)
  24 ct      pi_np=pistar+0.5*d_time*(2*EK-dimen*Rb*t_bath)
  25 ct     &                              -0.5*d_time*(HNose1-H0)
  26
  27 c-------------------------------------
  28 c test of reviewer's comment
  29       pi_np=pi_np-0.5*d_time*(E_long+Csplit-H0)
  30 cr      print '(a,3f)','2 pi_np,s_np',pi_np,s_np,E_long
  31 c-------------------------------------
  32       d_time_s=d_time*0.5*s_np
  33
  34       do j=1,3
  35         d_t_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s
  36       enddo
  37       do i=nnt,nct-1
  38         do j=1,3
  39           d_t_old(j,i)=d_t_old(j,i)+d_a(j,i)*d_time_s
  40         enddo
  41       enddo
  42       do i=nnt,nct
  43         if (itype(i).ne.10) then
  44           inres=i+nres
  45           do j=1,3
  46             d_t_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s
  47           enddo
  48         endif
  49       enddo
  50
  51 cd      s_np=s12_np
  52
  53       return
  54       end