+++ /dev/null
-c-------------------------------------------------------
-
- subroutine tnp1_step1
-c Applying Nose-Poincare algorithm - step 1 to coordinates
-c JPSJ 70 75 (2001) S. Nose
-c
-c d_t is not updated here
-c
- 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 adt,adt2,tmp
-
- tmp=1+pi_np/(2*Q_np)*0.5*d_time
- s12_np=s_np*tmp**2
- pistar=pi_np/tmp
- s12_dt=d_time/s12_np
- d_time_s12=d_time*0.5*s12_np
-
- do j=1,3
- d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s12
- dc(j,0)=dc_old(j,0)+d_t_new(j,0)*s12_dt
- enddo
- do i=nnt,nct-1
- do j=1,3
- d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s12
- dc(j,i)=dc_old(j,i)+d_t_new(j,i)*s12_dt
- enddo
- enddo
- do i=nnt,nct
- if (itype(i).ne.10) then
- inres=i+nres
- do j=1,3
- d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s12
- dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*s12_dt
- enddo
- endif
- enddo
- return
- end