[gmx-users] A question about partial charges

[David van der Spoel]

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

>
>Hello,
>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 
charges.
>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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++