[gmx-users] Coulomb-14 Energy

Mark Abraham mark.j.abraham at gmail.com
Tue Apr 24 15:49:17 CEST 2018


There is no physical meaning to this decomposition. There is nothing to

The total energies are different for each system, too. How would you
justify that? They're just different systems with different compositions.


On Tue, Apr 24, 2018 at 1:35 PM <zaved at tezu.ernet.in> wrote:

> Dear Gromacs Users
> I have simulated a protein in presence of GdmCl (1519 Gdm and 1519 Cl) and
> Urea (urea 1843) with gromos54a7 ff for 100ns each.
> The Average Coulomb-14 Energies of protein in water, urea and GdmCl are:
> 3.42E+04, 3.41E+04 and -3.16E+06 respectively.
> The value of Coulomb-14 in case of protein in presence of water and
> protein in presence of urea are almost identical whereas it tends to be in
> different in case of GdmCl. And inspite of the fact that both urea and
> GdmCl have negative potential.
> How do we justify this?
> Thank You
> Regards
> Zaved Hazarika
> PhD Scholar
> Dept.of Molecular Biology and Biotechnology
> Tezpur University
> India
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