X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fthread.F;fp=source%2Funres%2Fsrc_MD%2Fthread.F;h=f7137443f82ce7814b2230434d50531e479b55ed;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=9f169a043c687bc271adc69ce07b2ff2e56e03e7;hpb=05283f438be84bc574c0d6aad77f39de1303d679;p=unres.git diff --git a/source/unres/src_MD/thread.F b/source/unres/src_MD/thread.F index 9f169a0..f713744 100644 --- a/source/unres/src_MD/thread.F +++ b/source/unres/src_MD/thread.F @@ -146,14 +146,14 @@ cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr, cd non_conv) cd write (iout,'(a,f10.5)') cd & 'Initial RMS deviation from reference structure:',rms - if (itype(nres).eq.21) then + if (itype(nres).eq.ntyp1) then do j=1,3 dcj=c(j,nres-2)-c(j,nres-3) c(j,nres)=c(j,nres-1)+dcj c(j,2*nres)=c(j,nres) enddo endif - if (itype(1).eq.21) then + if (itype(1).eq.ntyp1) then do j=1,3 dcj=c(j,4)-c(j,3) c(j,1)=c(j,2)-dcj