[gmx-users] Regarding Coulomb-14 Energy

zaved at tezu.ernet.in zaved at tezu.ernet.in
Tue Apr 10 14:22:52 CEST 2018

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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