[gmx-users] How to include Mg in the input file?

[David van der Spoel]

srinivas aripirala wrote:
> Hello everybody,
> 
> I am attaching both the pdb and the inp. while i was trying to run the 
> inp file.
> It errors our saying the Mg (magnesium )
> 
>  **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
> 
> Guys when i diagonize i see that there it has included radius for MG as 0.
> 
> has anybody come across this problem earlier?
> 

you're not even saying what you want to do, but it looks like QM/MM.
you should probably read up on your QM code whatever it is that does not 
support Mg.


> Thanks in advance
> Srinivas
> 
> 
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-- 
David van der Spoel, Ph.D.
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