[gmx-users] Re: gmx 4.5 issue with grompp

[Alan]

Thanks Roland, it did work.

Cheers,

Alan

On Sun, Aug 1, 2010 at 09:46, <gmx-users-request at 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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