[gmx-users] Ligand_charges

[David van der Spoel]

pkmukher wrote:
> Hi,
> 
> 
>   I am a new user of GROMCAS.I would like to estimate the
> partial charges of my ligand using the ChelpG option of the
> gaussian program. Could you kindly guide me as to how i
> should carry out this calculation. If there are any online
> tutorials one this could you kindly direct me to it. Any
> other suggestions is also welcome. Thanking you in
> anticipation.Prasenjit 
> 
> Prasenjit Kumar Mukherjee
> Graduate Student
> Department of Medicinal Chemistry
> School of Pharmacy
> University of Mississippi
> USA
> 
> Cell   - 662 380 0146
> Office - 662 915 1286 
you should follow the guidelines given by your force field of choice, 
that is find the papers and try to reproduce how the authors did this.

-- 
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://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++