[gmx-users] how to deduce charges for gromos forcefield?

[David van der Spoel]

Q733 wrote:
> Dear gmx-users, I want to develop an itp file for an organic molecule 
> which has 87 atoms. I deduced the charge using the common Resp 
> procedure with RED-III tool.However , I am not quite sure if the Resp 
> charge or Esp charge can be used in Gromos forcefield, if not, how does 
> Gromos forcefied deduce its charge distribution?

empirically.

> Any suggestion will be appreciated, thanks in advance.

> 
> 
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-- 
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
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