X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=030d64ed3b50f92436a18267f9029e366c702b0d;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=be1a193c3c2e2b36e85de490941ba713ca5a582c;hpb=cc980c20ed89622e129591e212a044280de43b9f;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index be1a193..030d64e 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -557,24 +557,27 @@ 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 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,i,j),v2sccor(k,i,j) - v0ijsccor=v0ijsccor+si*v1sccor(k,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) @@ -592,7 +595,7 @@ 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) @@ -963,6 +966,9 @@ 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,*)