+++ /dev/null
-c---------------------------------------------------------------------
- subroutine tnp1_step2
-c Step 2 of the velocity Verlet algorithm: update velocities
- 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_s12
-
- do i=0,2*nres
- do j=1,3
- d_t(j,i)=d_t_new(j,i)
- enddo
- enddo
-
- call kinetic(EK)
- EK=EK/s12_np**2
-
- d_time_s12=0.5d0*s12_np*d_time
-
- do j=1,3
- d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s12
- enddo
- do i=nnt,nct-1
- do j=1,3
- d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s12
- enddo
- enddo
- do i=nnt,nct
- if (itype(i).ne.10) then
- inres=i+nres
- do j=1,3
- d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s12
- enddo
- endif
- enddo
-
-cd write(iout,*) 'pistar',pistar,EK,E_old,potE,s12_np
- pistar=pistar+(EK-0.5*(E_old+potE)
- & -dimen*Rb*t_bath*log(s12_np)+H0-dimen*Rb*t_bath)*d_time
- tmp=1+pistar/(2*Q_np)*0.5*d_time
- s_np=s12_np*tmp**2
- pi_np=pistar/tmp
-
- return
- end