[gmx-users] Coulomb-14 Energy

[zaved at tezu.ernet.in]

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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