Thanks Roland, it did work. Cheers,
Alan On Sun, Aug 1, 2010 at 09:46, <gmx-users-requ...@gromacs.org> wrote: > Alan, > > with the following change your example works for me. > > diff --git a/src/gmxlib/inputrec.c b/src/gmxlib/inputrec.c > index 581ae4c..e148612 100644 > --- a/src/gmxlib/inputrec.c > +++ b/src/gmxlib/inputrec.c > @@ -169,7 +169,7 @@ int ir_optimal_nstpcouple(const t_inputrec *ir) > { > int nmin,nwanted,n; > > - nmin = pcouple_min_integration_steps(ir->etc); > + nmin = pcouple_min_integration_steps(ir->epc); > > nwanted = nst_wanted(ir); > > Or you can also update from git. > > @Berk: Could you please verify that this fix is correct? > > Roland > -- Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate Department of Biochemistry, University of Cambridge. 80 Tennis Court Road, Cambridge CB2 1GA, UK. >>http://www.bio.cam.ac.uk/~awd28<<
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