Re: [gmx-users] ffscan trouble

[Zlenko Dmitry]

 Well, I have a lipid bilayer whith unusual composition and unusual
lipids (whith irregular head groups). It's possible to calculate a
strength constant as second partial derivatives of full energy by
an apropriate coordinates (accordig, for example, to GAMES or PC
GAMES software). But, as I read, there are another more accurate
way, based on minimisation of disagriments between mechanical
potential energy surface and QM one:

AFMM: A molecular mechanics force field vibrational
parametrization program. A.C. Vaiana 1, Z. Cournia, I.B. Costescu,
J.C. Smith. C.P.C. 167,34-42 (2005).

A quantum mechanical polarizable force field for biomolecular
interactions. A.G.Donchev, V.D.Ozrin, M.V.Subbotin, O.V.Tarasov,
and V.I.Tarasov. PNAS 102,7829-34 (2005);

Derivation of force fields for molecular mechanics and dynamics
from ab initio energy surfaces. J.R.Maple, U.Dinur, and
A.T.Hagler. Proc. Nati. Acad. Sci. 85,5350-54 (1988).

 So, could ffscan help me or not?

   Thank you for your attention,
 Zlenko Dmitry.
 Biophysical subdivisoin of
 Biological faculty of Moscow State University.
 Moscow, Russia.
 d_zlenko at mail.ru