[gmx-users] parameters for Cerium

David spoel at xray.bmc.uu.se
Wed Feb 26 19:41:43 CET 2003

On Wed, 2003-02-26 at 19:12, Elena Molteni wrote:
> Hi all
>> 1) in this ...itp file I expected to find just one list of atom types with 
> their respective VdW parameters, but instead there are several lists... 
> what is their meaning?
It suffices if you put an entry under [ atomtypes ]
> 2) anyway, how can I obtain reasonably good VdW "c6" and "c12" parameters 
> for Ce(III)? (without running an ab initio calculation or something like 
> that!) Which is their exact definition? (I know the general form of the VdW 
> potential, but I remember there are slightly different definitions...). Can 
> I find some information on this on the gromacs website or somewhere else?
Check the literature. It will be difficult though...

Even with perfect LJ parameters you still can not model things like
charge transfer within classical MD

> Thanks in advance
> Elena        
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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