X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fread_coords.F;h=55f52e37d27f0ffb2d31953f2b9b66e9fb57d96c;hb=f556d80a6510feca5aaf727b8f62720e7bd07aa0;hp=2911e60c6ef1cfd43283b0bd5e634b1b6c3f48e2;hpb=cf48e81f524faf45059d540aa9ca545dc30701b6;p=unres.git diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F index 2911e60..55f52e3 100644 --- a/source/cluster/wham/src-M/read_coords.F +++ b/source/cluster/wham/src-M/read_coords.F @@ -393,7 +393,7 @@ c------------------------------------------------------------------------------ chalen=int((nct-nnt+2)/symetr) call int_from_cart1(.false.) do j=nnt+1,nct - if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0) + if ((vbld(j).lt.2.0d0 .or. vbld(j).gt.6.0d0) & .and.(itype(j).ne.ntyp1)) then if (j.gt.2) then if (itel(j).ne.0 .and. itel(j-1).ne.0) then @@ -419,7 +419,7 @@ c------------------------------------------------------------------------------ enddo do j=nnt,nct itj=itype(j) - if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0 + if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.5.0d0 & .and. itype(j).ne.ntyp1) then write (iout,*) "Conformation",jjj,jj+1 write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)