[gmx-developers] Generalized Born

[David van der Spoel]

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