[gmx-users] gromos87 to gromos96

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jun 14 05:38:22 CEST 2006

Anthony Cruz wrote:
> Hi:
> How to convert gromos87 ferric iron heme l-j parameters:
> 4.30115e-5(kJ nm^-12 mol^-1) and 8.86909e-3(kJ nm^-6 mol^-1)
> to use it in gromos96 FF?

Find the functional forms in which these parameters are applied and do 
something intelligent. Then, sacrifice a goat and hope the force field 
deities are kind and they are compatible. Better still, find out how the 
gromos87 parameters were derived, and repeat that process for gromos96.


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