X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=bdc38097663556996f8641505937fcf70d777230;hb=793b5c90815f60dcc4f63f877312ae38709e3def;hp=be1a193c3c2e2b36e85de490941ba713ca5a582c;hpb=b4becabc6108ff22f29f1680c6392d943c30f3e2;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index be1a193..bdc3809 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -557,24 +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=119,err=119) nsccortyp + read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) c write (iout,*) 'ntortyp',ntortyp maxinter=3 cc maxinter is maximum interaction sites - do l=1,maxinter + 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=119,err=119) 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,i,j),v2sccor(k,i,j) - v0ijsccor=v0ijsccor+si*v1sccor(k,i,j) + read (isccor,*,end=119,err=119) 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=119,err=119) 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) @@ -592,7 +594,7 @@ cc maxinter is maximum interaction sites write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' do k=1,nterm_sccor(i,j) - write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j) + write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j) enddo write (iout,*) 'Lorenz constants' do k=1,nlor_sccor(i,j)