+++ /dev/null
-c-----------------------------------------------------------------
- subroutine tnp_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_s
-
- EK=EK*(s_np/s12_np)**2
- HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen)
- pi_np=pistar+0.5*d_time*(2*EK-dimen*Rb*t_bath)
- & -0.5*d_time*(HNose1-H0)
-
-cd write(iout,'(a,4f)') 'mmm',EK,potE,HNose1,pi_np
- d_time_s=d_time*0.5*s12_np
-
- do j=1,3
- d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s
- 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_s
- 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_s
- enddo
- endif
- enddo
-
- s_np=s12_np
-
- return
- end