X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=inline;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=fd00153702626f3a1d23a215956d1a3e3868ea74;hb=428260002283b6a07500e4b81c4182423fd2f26e;hp=b861fdb35f4c3c32af71ecb9cf79ede974399055;hpb=2e911abfe2c1ce5158812980b541e71d88ac6f6c;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index b861fdb..fd00153 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -956,6 +956,20 @@ 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 + C Assign initial virtual bond lengths do i=2,nres vbld(i)=vbl