[AMBER] Combining FF14Sb and ForceField_PTM (FF03)... What could possibly go wrong?

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Wed, 23 Oct 2019 15:21:55 -0400

Hi all,


I'd appreciate some input from you about this possibility. I need to
simulate a protein that has one post-translational modification. I found the
ForceField_PTM by the Floudas group (http://ares.tamu.edu/FFPTM/) that
includes parameters for the modification I need (S-palmitoylcysteine), but
the derivation methodology of ForceField_PTM is based on FF03, while the
recommended Amber's primary FF is FF14SB. So, the way I see there are 2


1. I try and derive FF14SB-compatible parameters for this residue, or

2. I use FF14SB and use the ForceField_PTM only for this one residue.
(What could go wrong, right?)


So, I wonder if anyone here has experience in this area of combining those
force fields. How different are they? How bad would it be to combine them?


Thanks a lot!

Gustavo Seabra.

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Received on Wed Oct 23 2019 - 12:30:02 PDT
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