1 c---------------------------------------------------------------------
4 c Find the maximum difference in the accelerations of the the sites
5 c at the beginning and the end of the time step.
7 implicit real*8 (a-h,o-z)
9 include 'COMMON.CONTROL'
12 include 'COMMON.CHAIN'
13 include 'COMMON.DERIV'
15 include 'COMMON.LOCAL'
16 include 'COMMON.INTERACT'
17 include 'COMMON.IOUNITS'
18 double precision aux(3),accel(3),accel_old(3),dacc
20 c aux(j)=d_a(j,0)-d_a_old(j,0)
21 accel_old(j)=d_a_old(j,0)
28 c 7/3/08 changed to asymmetric difference
30 c accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i))
31 accel_old(j)=accel_old(j)+0.5d0*d_a_old(j,i)
32 accel(j)=accel(j)+0.5d0*d_a(j,i)
33 c if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
34 if (dabs(accel(j)).gt.dabs(accel_old(j))) then
35 dacc=dabs(accel(j)-accel_old(j))
36 if (dacc.gt.amax) amax=dacc
44 accel_old(j)=d_a_old(j,0)
49 accel_old(j)=accel_old(j)+d_a_old(j,1)
50 accel(j)=accel(j)+d_a(j,1)
54 if (itype(i).ne.10) then
56 c accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
57 accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
58 accel(j)=accel(j)+d_a(j,i+nres)
62 c if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
63 if (dabs(accel(j)).gt.dabs(accel_old(j))) then
64 dacc=dabs(accel(j)-accel_old(j))
65 if (dacc.gt.amax) amax=dacc
69 accel_old(j)=accel_old(j)+d_a_old(j,i)
70 accel(j)=accel(j)+d_a(j,i)
71 c aux(j)=aux(j)+d_a(j,i)-d_a_old(j,i)