c----------------------------------------------------------------- subroutine verlet1 c Applying velocity Verlet algorithm - step 1 to coordinates 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 do j=1,3 adt=d_a_old(j,0)*d_time adt2=0.5d0*adt dc(j,0)=dc_old(j,0)+(d_t_old(j,0)+adt2)*d_time d_t_new(j,0)=d_t_old(j,0)+adt2 d_t(j,0)=d_t_old(j,0)+adt enddo do i=nnt,nct-1 do j=1,3 adt=d_a_old(j,i)*d_time adt2=0.5d0*adt dc(j,i)=dc_old(j,i)+(d_t_old(j,i)+adt2)*d_time d_t_new(j,i)=d_t_old(j,i)+adt2 d_t(j,i)=d_t_old(j,i)+adt enddo enddo do i=nnt,nct if (itype(i).ne.10) then inres=i+nres do j=1,3 adt=d_a_old(j,inres)*d_time adt2=0.5d0*adt dc(j,inres)=dc_old(j,inres)+(d_t_old(j,inres)+adt2)*d_time d_t_new(j,inres)=d_t_old(j,inres)+adt2 d_t(j,inres)=d_t_old(j,inres)+adt enddo endif enddo return end