X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Freadrtns.F;h=8624355d04078e176477e1d0bbb8f2c1c8bfb689;hb=c65d296f3cdc480d3737eae335a510332b4f0dc8;hp=06777ec96681579c450704d1d1303b25b341cea2;hpb=c9dddd7cdc2cbf55f6fa8df9404eea7ecfe59605;p=unres.git diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F index 06777ec..8624355 100644 --- a/source/cluster/wham/src-M/readrtns.F +++ b/source/cluster/wham/src-M/readrtns.F @@ -289,14 +289,16 @@ C this fragment reads diheadral constrains read (inp,*) ndih_constr if (ndih_constr.gt.0) then - read (inp,*) ftors - write (iout,*) 'FTORS',ftors +C read (inp,*) ftors +C write (iout,*) 'FTORS',ftors C ftors is the force constant for torsional quartic constrains - read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr) + read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i), + & i=1,ndih_constr) write (iout,*) & 'There are',ndih_constr,' constraints on phi angles.' do i=1,ndih_constr - write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i) + write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i), + & ftors(i) enddo do i=1,ndih_constr phi0(i)=deg2rad*phi0(i)