[gmx-users] program crashed

Dongsheng Zhang dong at pampas.chem.purdue.edu
Tue Jul 4 15:52:09 CEST 2006


That is a good idea. Thank you very much!


On Tue, 2006-07-04 at 15:38 +1000, Mark Abraham wrote:
> Dongsheng Zhang wrote:
> > Mark,
> > 
> > Thank you for your reply. EM works fine before position-restrained MD.
> > Do you have any other suggestion besides to reduce the number of water
> > inside the nanotube? Thanks!
> You could edit vdwradii.dat in the gromacs/share/top directory to give 
> either the water atoms or nanotube atoms more bulk for genbox - see man 
> genbox for a few details.
> Mark
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