1 c-----------------------------------------------------------------
2 subroutine tnp1_respa_i_step1
3 c Applying Nose-Poincare algorithm - step 1 to coordinates
4 c JPSJ 70 75 (2001) S. Nose
6 c d_t is not updated here
8 implicit real*8 (a-h,o-z)
10 include 'COMMON.CONTROL'
13 include 'COMMON.CHAIN'
14 include 'COMMON.DERIV'
16 include 'COMMON.LOCAL'
17 include 'COMMON.INTERACT'
18 include 'COMMON.IOUNITS'
19 include 'COMMON.NAMES'
20 double precision adt,adt2,tmp
22 tmp=1+pi_np/(2*Q_np)*0.5*d_time
26 d_time_s12=d_time*0.5*s12_np
29 d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s12
30 dc(j,0)=dc_old(j,0)+d_t_new(j,0)*s12_dt
34 d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s12
35 dc(j,i)=dc_old(j,i)+d_t_new(j,i)*s12_dt
39 if (itype(i).ne.10) then
42 d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s12
43 dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*s12_dt