RES: [gmx-users] RE: qm partial charges (Ben Sattelle)

[Hugo Verli]

Hi, Ben,

We are using the Löwdin atomic charge scheme for calculation of atomic
charges for poly-sulphated systems. It is highly correlated with ESP
charges, while faster to obtain using GAMESS. (Verli & Guimarães,
Carbohydr. Res., 2004, 339, 281-290 and Becker et al, Carbohydr. Res.,
2005, 340, 1499-1507). In the last work we've compared Löwdin with
Mulliken and ESP. The simulations agree well with experimental data.

Best Regards,

Dr. Hugo Verli
Grupo de Bioinformática Estrutural
Centro de Biotecnologia - UFRGS


-----Mensagem original-----
De: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
Em nome de Jim Kress
Enviada em: domingo, 7 de agosto de 2005 13:53
Para: gmx-users at gromacs.org
Assunto: [gmx-users] RE: qm partial charges (Ben Sattelle)

I prefer to use NBO Natural Atomic Charges since they are easier/faster
to
calculate than ESP/RESP and are basis set independent.

See more here:

http://www.chem.wisc.edu/~nbo5/

Jim


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> Message: 1
> Date: Sat, 6 Aug 2005 11:01:03 +0100
> From: Ben Sattelle <bms8 at leicester.ac.uk>
> Subject: [gmx-users] qm partial charges
> To: gmx-users at gromacs.org
> Message-ID: <Pine.CYG.4.58.0508061100290.3772 at pino>
> Content-Type: TEXT/PLAIN; charset=US-ASCII
> 
> dear all,
> 
> i am interested in using ab initio derived partial charges 
> for free-energy simulations of FMN -> FMNH2. exploratory work 
> & reading suggests the PRODRG partial charge assignment for 
> these molecules is likely awry. i am interested to learn (a) 
> the level of qm theory and (b) the method at which the 
> gromacs ff partial charges were derived since i understand i 
> must be consistent with this, any info gratefully recieved. ben.
> 
> ----------------------------
> Benedict M. Sattelle
> Dept. of Biochemistry
> University of Leicester
> LE1 9HN, UK
> Phone: +44 (0)116 252 3479
> ----------------------------
> 
> 
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