c--------------------------------------------------------------------- subroutine sddir_verlet1 c Applying velocity Verlet algorithm - step 1 to velocities implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.CONTROL' include 'COMMON.VAR' include 'COMMON.MD' #ifndef LANG0 include 'COMMON.LANGEVIN' #else include 'COMMON.LANGEVIN.lang0' #endif include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.GEO' include 'COMMON.LOCAL' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.NAMES' c Revised 3/31/05 AL: correlation between random contributions to c position and velocity increments included. double precision sqrt13 /0.57735026918962576451d0/ ! 1/sqrt(3) double precision adt,adt2 c c Add the contribution from BOTH friction and stochastic force to the c coordinates, but ONLY the contribution from the friction forces to velocities c do j=1,3 adt=(d_a_old(j,0)+d_af_work(j))*d_time adt2=0.5d0*adt+sqrt13*d_as_work(j)*d_time 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)+0.5d0*adt d_t(j,0)=d_t_old(j,0)+adt enddo ind=3 do i=nnt,nct-1 do j=1,3 adt=(d_a_old(j,i)+d_af_work(ind+j))*d_time adt2=0.5d0*adt+sqrt13*d_as_work(ind+j)*d_time 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)+0.5d0*adt d_t(j,i)=d_t_old(j,i)+adt enddo ind=ind+3 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_af_work(ind+j))*d_time adt2=0.5d0*adt+sqrt13*d_as_work(ind+j)*d_time 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)+0.5d0*adt d_t(j,inres)=d_t_old(j,inres)+adt enddo ind=ind+3 endif enddo return end