Dear all,
My problem is using Amber with OPLS-AA force field. For the σ in the Van der Waals parameters, Amber uses σij=0.5*(σii+ σjj), OPLS-AA uses σij= (σii*σjj)^0.5. Is there any option in Amber to set up the method to get a geometrical average for σ ?
Xiaoquan Sun.
2013-08-22
X Sun
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Received on Thu Aug 22 2013 - 16:00:04 PDT
