[gmx-users] Non-neutral system with iron-sulfur clusters

[Marlon Sidore]

Hello everyone,

On my quest to use the parameters for iron-sulfur clusters from [1] I
realized that the resulting clusters are not neutral. Indeed, even though
the charges of the 2 CYS atom (SG and CB) are modified, the overall charge
of the cluster + the 4 CYS isn't a round number.

Should I worry ?

1. Smith, D. M. A., Xiong, Y., Straatsma, T. P., Rosso, K. M. & Squier, T.
C. Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase. J.
Chem. Theory Comput. 8, 2103–2114 (2012).

Marlon Sidore


PhD Student
Laboratoire d'Ingénierie des Systèmes Macromoléculaire (LISM)
CNRS - UMR7255
31, Chemin Joseph Aiguier
13402 cedex 20 Marseille
France