[gmx-users] zwitterionic amino acids

[David van der Spoel]

Debashis Dutta wrote:
> Hi,
>         I am trying to estimate the dipole moment of zwitterionic form 
> of alanine in water using Gromacs and am looking for some suggestions on 
> the force field to use.

You're probably better off using quantum chemistry for this. Of course 
you can run g_dipoles on a tpr file containing a single alanine, but it 
won' tell you too much I'm afraid. It will give you the dipole of the 
molecule in force field X, not the real one.
> 
> Thanks,
> Debashis
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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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