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
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