[gmx-developers] topology and bfact problem

[Berk Hess]

Martin Höfling wrote:

>Hi all,
>
>sth is wrong with this construct:
>
>top.atoms.pdbinfo[ndx].bfac=0.5;
>
>top is:
>t_topology top;
>
>and already initialized, at least calculations based on the read out mass is 
>working. Do i need to initialize the pdbinfo separately?
>
>Cheers
>	Martin
>  
>
pdbinfo is only initialized an used when reading pdb files by some programs.
It is not stored in a tpr file.
Depending on which program you are modifying, you might have to allocate 
it separately.

Berk.