1 c-------------------------------------------------------
4 c Applying Nose-Poincare algorithm - step 1 to coordinates
5 c JPSJ 70 75 (2001) S. Nose
7 c d_t is not updated here
9 implicit real*8 (a-h,o-z)
11 include 'COMMON.CONTROL'
14 include 'COMMON.CHAIN'
15 include 'COMMON.DERIV'
17 include 'COMMON.LOCAL'
18 include 'COMMON.INTERACT'
19 include 'COMMON.IOUNITS'
20 include 'COMMON.NAMES'
21 double precision adt,adt2,tmp
23 tmp=1+pi_np/(2*Q_np)*0.5*d_time
27 d_time_s12=d_time*0.5*s12_np
30 d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s12
31 dc(j,0)=dc_old(j,0)+d_t_new(j,0)*s12_dt
35 d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s12
36 dc(j,i)=dc_old(j,i)+d_t_new(j,i)*s12_dt
40 if (itype(i).ne.10) then
43 d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s12
44 dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*s12_dt