double precision function rmsnat(jcon) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'sizesclu.dat' include 'DIMENSIONS.COMPAR' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.VAR' include 'COMMON.CONTROL' integer ipermmin double precision przes(3),obrot(3,3) rmsnat=rmscalc(c(1,1),cref_pdb(1,1),przes,obrot,ipermmin) return end c----------------------------------------------------------------------------- double precision function gyrate() implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.INTERACT' include 'COMMON.CHAIN' double precision cen(3),rg do j=1,3 cen(j)=0.0d0 enddo ii=0 do i=nnt,nct if (itype(i).eq.ntyp1) cycle ii=ii+1 do j=1,3 cen(j)=cen(j)+c(j,i) enddo enddo do j=1,3 cen(j)=cen(j)/dble(ii) enddo rg = 0.0d0 do i = nnt, nct if (itype(i).eq.ntyp1) cycle do j=1,3 rg = rg + (c(j,i)-cen(j))**2 enddo end do gyrate = dsqrt(rg/dble(ii)) return end