[gmx-users] How to simulate a protein that contains two cuban cluster

"Stefan Schöbel" s.schoebel1 at gmx.net
Thu Dec 7 17:58:36 CET 2006


I want to simulate a  protein that contains two cuban clusters with gromacs, so I want to know which forcefield is recommended to use for Fe-S compounds. On the other hand I can use Gaussian software using the UFF forcefield. Because i am new to this field (master student doing an internship) I would like to know which is better to use, it's only to treat the whole protein plus clusters mechanically. Later I will use Oniom methods with gaussian.

Hope someone has the answer... :)

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