1 c-----------------------------------------------------------------
3 c Applying velocity Verlet algorithm - step 1 to coordinates
4 implicit real*8 (a-h,o-z)
6 include 'COMMON.CONTROL'
10 include 'COMMON.DERIV'
12 include 'COMMON.LOCAL'
13 include 'COMMON.INTERACT'
14 include 'COMMON.IOUNITS'
15 include 'COMMON.NAMES'
16 double precision adt,adt2
19 write (iout,*) "VELVERLET1 START: DC"
21 write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
22 & (dc(j,i+nres),j=1,3)
26 adt=d_a_old(j,0)*d_time
28 dc(j,0)=dc_old(j,0)+(d_t_old(j,0)+adt2)*d_time
29 d_t_new(j,0)=d_t_old(j,0)+adt2
30 d_t(j,0)=d_t_old(j,0)+adt
34 adt=d_a_old(j,i)*d_time
36 dc(j,i)=dc_old(j,i)+(d_t_old(j,i)+adt2)*d_time
37 d_t_new(j,i)=d_t_old(j,i)+adt2
38 d_t(j,i)=d_t_old(j,i)+adt
42 if (itype(i).ne.10) then
45 adt=d_a_old(j,inres)*d_time
47 dc(j,inres)=dc_old(j,inres)+(d_t_old(j,inres)+adt2)*d_time
48 d_t_new(j,inres)=d_t_old(j,inres)+adt2
49 d_t(j,inres)=d_t_old(j,inres)+adt
54 write (iout,*) "VELVERLET1 END: DC"
56 write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
57 & (dc(j,i+nres),j=1,3)