[gmx-users] Regarding Coulomb-14 Energy

[Mark Abraham]

Hi,

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.

Mark

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
>
> Regards
>
> Zaved
>
>
>
>
>
>
>
>
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