Missing atom type for hydroperoxide

From: Jean-François Fabre (JeanFrancois.Fabre_at_ensiacet.fr)
Date: Tue Jun 14 2016 - 10:48:55 CDT

Dear all,

I try to perform a simulation of an oxidized phospholipid with a
hydroperoxide -OOH. I have to use CHARMM forcefield to compare with
other molecules but it does not recognize the atom type of the oxygen
-_O_OH. Is there a simple way to parametrize the forcefield to simulate
this molecule or do I have to change the forcefield.

Thank you for your answer !


Jean-François Fabre

Jean-François Fabre
Ingénieur d'études
Laboratoire de Chimie Agro-Industrielle (LCAI) UMR 1010 INRA-INPT/ENSIACET
4 allée Emile Monso
31030 Toulouse cedex 4
Tél: 05 34 32 35 25
E-mail: JeanFrancois.Fabre_at_ensiacet.fr

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