X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fio_database.F90;h=c072b2aacee9196484f677c6b56b76b84c92d874;hb=3f6410ab3e2c02281d00f43c186d5e3c9f63b8fc;hp=e5ab5bc129dbc2b7ff64354095f0b9cdef188e6a;hpb=df2469d9ac903d93889867f4e50e9bf6c428c1c6;p=unres4.git diff --git a/source/wham/io_database.F90 b/source/wham/io_database.F90 index e5ab5bc..c072b2a 100644 --- a/source/wham/io_database.F90 +++ b/source/wham/io_database.F90 @@ -1411,12 +1411,13 @@ write(iout,*) "end of read database" call int_from_cart1(.false.) do j=nnt+1,nct mnum=molnum(j) + if (mnum.ne.1) cycle if (mnum.eq.5) cycle if (itype(j-1,mnum).ne.ntyp1 .and. itype(j,mnum).ne.ntyp1_molec(mnum) .and. & (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then if (iprint.gt.0) & write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),& - " for conformation",ii + " for conformation",ii,mnum if (iprint.gt.1) then write (iout,*) "The Cartesian geometry is:" write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) @@ -1437,7 +1438,7 @@ write(iout,*) "end of read database" enddo do j=nnt,nct mnum=molnum(j) - if (mnum.eq.5) cycle + if (mnum.ne.1) cycle itj=itype(j,mnum) if (itype(j,mnum).ne.10 .and.itype(j,mnum).ne.ntyp1_molec(mnum) .and. & (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then