I'd like to contribute the following water models that were published in our recent article, "Building force fields - a systematic, automatic and reproducible approach." The models, called TIP3P-FB and TIP4P-FB, are reparameterized versions of the TIP3P and TIP4P models; they have identical functional forms and computational cost, just different parameters. They are highly accurate for reproducing the thermodynamic, kinetic and structural properties of liquid water across a wide temperature and pressure range.
I've run several microseconds of protein simulations using TIP3P-FB and TIP4P-FB in Gromacs and OpenMM, and they are highly compatible with the AMBER protein force fields (more specifically, amber99sb, amber99sb-ildn and amber99sb-nmr). In fact, replacing TIP3P with TIP3P-FB tends to improve the stability of the "fast folding" proteins in D.E. Shaw's paper, and it also improves the prediction of NMR J-couplings and chemical shifts. This is currently unpublished work but I'm working on a manuscript.
Please let me know if there's interest - and if so, which files I should be providing. I'm not as familiar with AMBER as I am with Gromacs / OpenMM.
Thanks,
- Lee-Ping Wang
Link to the paper: https://www.dropbox.com/s/phwlr3jsnhe46bw/Wang_Pande.RigidWater.JPCL.2014.pdf
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Received on Wed May 28 2014 - 12:00:03 PDT
