[gmx-users] Add new atom type

[David]

On Thu, 2005-06-09 at 11:02 -0400, Tandia, Adama wrote:
> Dear All:
> 
> I’m doing a classical MD with Gromacs 3.2 where I want to use the
> ffgmx.it and ions.itp with a new type for which I have defined the
> force fields parameters in topology file. When I add new type, say ABC
> in the list in ffgmx.atp, grompp is still complaining about “AtomType
> ABC not found”.
> 
> Is there anything else I should do?
yes
add it to ffgmxnb.itp

> 
> Regards,
> 
> Adama Tandia
> 
> Modeling & Simulation
> 
> Corning INC
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> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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