X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=62a0ddfe79b8bff3c62ab19bdfcc027f06bd5089;hb=4bb2cdc2f60d154b9170e189d6a36992128e81f9;hp=4729ca5802d63dcc7c324b2dabb6e73fdd99b477;hpb=e3a8e8d61d7f6f11117e3b4b70e551f04f198b1c;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 4729ca5..62a0ddf 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -557,26 +557,26 @@ C Read of Side-chain backbone correlation parameters C Modified 11 May 2012 by Adasko CCC C - read (isccor,*,end=113,err=113) nsccortyp - read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp) + read (isccor,*,end=1113,err=1113) nsccortyp + read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp) c write (iout,*) 'ntortyp',ntortyp maxinter=3 cc maxinter is maximum interaction sites do l=1,maxinter do i=1,nsccortyp do j=1,nsccortyp - read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j) + read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),nlor_sccor(i,j) v0ijsccor=0.0d0 si=-1.0d0 do k=1,nterm_sccor(i,j) - read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j) + read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) & ,v2sccor(k,l,i,j) v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) si=-si enddo do k=1,nlor_sccor(i,j) - read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j), + read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j), & vlor2sccor(k,i,j),vlor3sccor(k,i,j) v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) @@ -965,6 +965,9 @@ c v3ss=0.0d0 goto 999 113 write (iout,*) "Error reading torsional energy parameters." goto 999 + 1113 write (iout,*) + & "Error reading side-chain torsional energy parameters." + goto 999 114 write (iout,*) "Error reading double torsional energy parameters." goto 999 115 write (iout,*)