+++ /dev/null
-c---------------------------------------------------------------------
- subroutine tnp_respa_step2
-c Step 2 of the velocity Verlet algorithm: update velocities for RESPA
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.MD'
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
-
- double precision d_time_s
-
-ct1 s12_np=s_np
-ct2 pistar=pi_np
-
-ct call kinetic(EK)
-ct HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen)
-ct pi_np=pistar+0.5*d_time*(2*EK-dimen*Rb*t_bath)
-ct & -0.5*d_time*(HNose1-H0)
-
-c-------------------------------------
-c test of reviewer's comment
- pi_np=pi_np-0.5*d_time*(E_long+Csplit-H0)
-cr print '(a,3f)','2 pi_np,s_np',pi_np,s_np,E_long
-c-------------------------------------
- d_time_s=d_time*0.5*s_np
-
- do j=1,3
- d_t_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s
- enddo
- do i=nnt,nct-1
- do j=1,3
- d_t_old(j,i)=d_t_old(j,i)+d_a(j,i)*d_time_s
- enddo
- enddo
- do i=nnt,nct
- if (itype(i).ne.10) then
- inres=i+nres
- do j=1,3
- d_t_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s
- enddo
- endif
- enddo
-
-cd s_np=s12_np
-
- return
- end