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)
6 include 'COMMON.CONTROL'
10 include 'COMMON.DERIV'
12 include 'COMMON.LOCAL'
13 include 'COMMON.INTERACT'
14 include 'COMMON.IOUNITS'
15 include 'COMMON.NAMES'
17 double precision d_time_s
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)
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
35 d_t_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s
39 d_t_old(j,i)=d_t_old(j,i)+d_a(j,i)*d_time_s
43 if (itype(i).ne.10) then
46 d_t_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s