1 c---------------------------------------------------------------------
3 subroutine tnp_respa_i_step2
4 c Step 2 of the velocity Verlet algorithm: update velocities
5 implicit real*8 (a-h,o-z)
7 include 'COMMON.CONTROL'
10 include 'COMMON.CHAIN'
11 include 'COMMON.DERIV'
13 include 'COMMON.LOCAL'
14 include 'COMMON.INTERACT'
15 include 'COMMON.IOUNITS'
16 include 'COMMON.NAMES'
18 double precision d_time_s
20 EK=EK*(s_np/s12_np)**2
21 HNose1=Hnose(EK,s12_np,potE,pistar,Q_np,t_bath,dimen)
22 pi_np=pistar+0.5*d_time*(2*EK-dimen*Rb*t_bath
25 cr print '(a,5f)','i_step2',EK,potE,HNose1,pi_np,E_long
26 d_time_s=d_time*0.5*s12_np
27 c d_time_s=d_time*0.5*s_np
30 d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s
34 d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s
38 if (itype(i).ne.10) then
41 d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s