[gmx-users] g_protonate: Can't find ffgmx2 library files

[Jon Kapla]

Thank you for the answer

Does this mean that if I want to use a custom .hdb-file in the working 
directory it should be named aminoacids.hdb?
Shouldn't GMXLIB be set when sourcing bin/GMXRC by the way? It seems to 
be empty after sourcing on both my machines.
Not a big problem though.

Regards
Jon


On 12/10/2010 12:30 PM, Sarath Chandra wrote:
>
> In Gromacs4.5.x the structure of the top directory has changed. The 
> path for .hdb file is in gmx2.ff and under the name aminoacids.hdb
>
> Changing your GMXLIB would solve the problem...
>
> for eg: /usr/local/gromacs/45x/share/gromacs/top
>
> --
>
> Sarath