X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fmolread_zs.F;fp=source%2Fwham%2Fsrc%2Fmolread_zs.F;h=cdc6f454c6db3f13bf9d0a512b0a84ee91c26d72;hp=6e0727f39d04bcad3dc9928e3de49ea3a7686f43;hb=9453fc761eb545fcb727824c94d012dbf3931951;hpb=6f521277aa2a382d409f5189957283b0998b0d07 diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F index 6e0727f..cdc6f45 100644 --- a/source/wham/src/molread_zs.F +++ b/source/wham/src/molread_zs.F @@ -48,6 +48,19 @@ C Convert sequence to numeric code do i=1,nres itype(i)=rescode(i,sequence(i),iscode) enddo + if (itype(2).eq.10.and.itype(1).eq.ntyp1) then + write (iout,*) + & "Glycine is the first full residue, initial dummy deleted" + do i=1,nres + itype(i)=itype(i+1) + enddo + nres=nres-1 + endif + if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then + write (iout,*) + & "Glycine is the last full residue, terminal dummy deleted" + nres=nres-1 + endif write (iout,*) "Numeric code:" write (iout,'(20i4)') (itype(i),i=1,nres) do i=1,nres-1