[gmx-developers] Generalized Born

[Erik Lindahl]

Hi David,

This is still in testing for now, and the parallel code in particular  
is still buggy, but we'll have a finished format as well as  
documentation and parameters for release 4.1 later this spring.

Cheers,

Erik

On Apr 11, 2009, at 7:30 PM, David van der Spoel wrote:

> Hi,
>
> I'm trying to play with the development version of the GBSA code,  
> but documentation is sparse :(. I found the following code in grompp.c
>
>  have_radius=have_vol=have_surftens=have_gb_radius=have_S_hct=TRUE;
>  for(i=0;i<get_atomtype_ntypes(atype);i++) {
>    have_radius=have_radius       && (get_atomtype_radius(i,atype) >  
> 0);
>    have_vol=have_vol             && (get_atomtype_vol(i,atype) > 0);
>    have_surftens=have_surftens   && (get_atomtype_surftens(i,atype)  
> > 0);
>    have_gb_radius=have_gb_radius && (get_atomtype_gb_radius(i,atype)  
> > 0);
>    have_S_hct=have_S_hct         && (get_atomtype_S_hct(i,atype) > 0);
>  }
>
> this checks whether reasonable numbers have been set. But where  
> should these be specified? In the topology? How?
>
>
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala  
> University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the www  
> interface or send it to gmx-developers-request at gromacs.org.
>