[gmx-users] gromos87 to gromos96

[Mark Abraham]

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.

Mark