[AMBER] Force field problem : Acyl tail fragments parameters

From: Pierre Leprovost <Pierre.Leprovost.oulu.fi>
Date: Thu, 19 Sep 2019 12:46:03 +0000

Dear Everyone,

I'm deriving parameters for the CoA with multiple functional groups for emzyme/ligand simulations. Those groups are Acyl chains such as Oleoyl tails.
Using fragment from the RED Data Base (Project F-90) for the CoA and build my own fragment for the tails. The partial charge derivation went fine and I'm satisfied with the values.
But my problem sit on the atom types and force field bonds/angles/dihedrals. I'm able here to build three complete sets of parameters, one with only GAFF atom types (like antechamber could do), one only with PARM99 atom types (Here only the ones used in RED Data Base) and a final set with atom types taken from Lipid17 mixed with PARM99 (and some analogy for angle parameters).
I understand that forcefield consistency within a simulation is important. But does mixing parameters from different force field would be an improvement or an complete heresy ?

Thank you in advance,


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Received on Thu Sep 19 2019 - 06:00:02 PDT
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