[phenixbb] Partial charges / fractional charges

Romain Talon romain.talon at ibs.fr
Mon Jan 17 05:19:14 PST 2011

Dear Phenix bulletin board users,

I would like to know if there is a way to introduce a partial or a 
fractional charge for a given atom in a structure subjected to a 
refinement with phenix.refine ?
It is maybe totally useless to put a charge equal to -0.5 instead of -1 
for an oxygen which is involved in a non-covalent binding with an ion 
but I didn't found any information about that...

I thank you a lot in advance.


Romain TALON
Extremophile and Large Molecular Assemblies Team (E.L.M.A)
Institut de Biologie Structurale
41, rue Jules Horowitz 38027 GRENOBLE Cedex 1
Tel: +33 (0)438.78.95.93

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