& potEcomp(23),me
format1="a133"
print *,'A CHUJ',potEcomp(23)
- else
write (line1,'(i10,f15.2,7f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a114"
endif
- else
+ else if (SELFGUIDE.gt.0) then
+ distance=0.0
+ do j=1,3
+ distance=distance+c(j,afmend)-c(j,afmbeg)
+ enddo
+ distance=dsqrt(distance)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
+ write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
+ & itime,totT,EK,potE,totE,
+ & rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
+ & distance,me
+ format1="a133"
+ print *,'A CHUJ',potEcomp(23)
+ write (line1,'(i10,f15.2,7f12.3,i5,$)')
+ & itime,totT,EK,potE,totE,
+ & kinetic_T,t_bath,gyrate(),
+ & distance,me
+ format1="a114"
+ endif
+
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')