[gmx-users] A question about partial charges

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 11 11:54:30 CEST 2002

On Thu, 11 Apr 2002 nicolis at guideo.fr wrote:

>I wonder if there is a compatibility issue about using Gasteiger and 
>Marsili partial charges with the gmx forcefield.
>The reason is we want to simulate a molecule with ionised NH but the 
>prodrg server don't take into account the hydrogen missing so we don't 
>get the charge distibution we want. So we used the prodrg topology files, 
>substituting the Gasteiger-Marsilii charges instead of the prodrg 
>It seems to work fine but I wanted to verify there is no problem on 
>proceeding this way.

It is your responsibility to prove that it is correct by checking your 
results to known experimental or (accurate) quantum chemical properties.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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