1 subroutine kinetic(KE_total)
2 c----------------------------------------------------------------
3 c This subroutine calculates the total kinetic energy of the chain
4 c-----------------------------------------------------------------
11 include 'COMMON.LOCAL'
12 include 'COMMON.INTERACT'
15 include 'COMMON.LAGRANGE.5diag'
17 include 'COMMON.LAGRANGE'
19 include 'COMMON.IOUNITS'
20 double precision KE_total
23 double precision KEt_p,KEt_sc,KEr_p,KEr_sc,incr(3),
28 c write (iout,*) "ISC",(isc(itype(i)),i=1,nres)
29 c The translational part for peptide virtual bonds
34 c write (iout,*) "Kinetic trp:",i,(incr(j),j=1,3)
36 v(j)=incr(j)+0.5d0*d_t(j,i)
38 vtot(i)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3)
39 KEt_p=KEt_p+(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))
41 incr(j)=incr(j)+d_t(j,i)
44 c write(iout,*) 'KEt_p', KEt_p
45 c The translational part for the side chain virtual bond
46 c Only now we can initialize incr with zeros. It must be equal
47 c to the velocities of the first Calpha.
53 if (itype(i).eq.10) then
59 v(j)=incr(j)+d_t(j,nres+i)
62 c write (iout,*) "Kinetic trsc:",i,(incr(j),j=1,3)
63 c write (iout,*) "i",i," msc",msc(iti)," v",(v(j),j=1,3)
64 KEt_sc=KEt_sc+msc(iti)*(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))
65 vtot(i+nres)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3)
67 incr(j)=incr(j)+d_t(j,i)
71 c write(iout,*) 'KEt_sc', KEt_sc
72 c The part due to stretching and rotation of the peptide groups
75 c write (iout,*) "i",i
76 c write (iout,*) "i",i," mag1",mag1," mag2",mag2
80 c write (iout,*) "Kinetic rotp:",i,(incr(j),j=1,3)
81 KEr_p=KEr_p+(incr(1)*incr(1)+incr(2)*incr(2)
85 c write(iout,*) 'KEr_p', KEr_p
86 c The rotational part of the side chain virtual bond
90 if (itype(i).ne.10) then
94 c write (iout,*) "Kinetic rotsc:",i,(incr(j),j=1,3)
95 KEr_sc=KEr_sc+Isc(iti)*(incr(1)*incr(1)+incr(2)*incr(2)+
99 c The total kinetic energy
101 c write(iout,*) 'KEr_sc', KEr_sc
102 KE_total=0.5d0*(mp*KEt_p+KEt_sc+0.25d0*Ip*KEr_p+KEr_sc)
103 c write (iout,*) "KE_total",KE_total