c--------------------------------------------------------------------- c----------------------------------------------------------------- subroutine tnp1_respa_step1_ c Applying Nose-Poincare algorithm - step 1 to vel for RESPA 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_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s12 enddo do i=nnt,nct-1 do j=1,3 d_t_old(j,i)=d_t_old(j,i)+d_a(j,i)*d_time_s12 enddo enddo do i=nnt,nct if (itype(i).ne.10) then inres=i+nres do j=1,3 d_t_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s12 enddo endif enddo return end