[gmx-users] Regarding Coulomb-14 Energy
mark.j.abraham at gmail.com
Tue Apr 10 15:59:06 CEST 2018
Presumably Gdm has atoms connected by three adjacent bonds that generally
have negative potential, and there's enough Gdm to make the total for the
system negative. It's generally a good idea to understand how the topology
you're using for Gdm works.
On Tue, Apr 10, 2018 at 2:23 PM <zaved at tezu.ernet.in> wrote:
> Dear Gromacs Users
> I have simulated ricin in presence of GdmCl (1519 Gdm and 1519 Cl) with
> gromos54a7 ff. Simulations have been performed for 100ns each at 298K,
> 350K and 450K.
> The Average Coulomb-14 Energies are as follows:
> ricin in water (298K) : 3.42E+04 (positive value)
> ricin in water (350K) : 3.41E+04 (positive value)
> ricin in water (450K) : 3.40E+04 (positive value)
> ricin + GdmCl (298K) :-3.16E+06 (negative value)
> ricin + GdmCl (350K) : -3.17E+06 (negative value)
> ricin + GdmCl (450K) : -3.17E+06 (negative value)
> Can anyone suggest me why there is a (10 to the power 10) fold difference
> of average Coulomb-14 energy of ricin in presence of water and ricin in
> presence of GdmCl?
> Thank You
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