[gmx-developers] Contributing new water models

[Lee-Ping Wang]

Dear developers,

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.  The .itp files are attached in their final form.

I've run several microseconds of protein simulations using TIP3P-FB and TIP4P-FB, 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  This is currently unpublished work but I'm working on a manuscript.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.  I think it could make sense to bundle this with the main Gromacs distribution, because the water models come with atom types that need to go into "ffnonbonded.itp" for the various implemented force fields.  

Thanks,

- Lee-Ping Wang

Link to the paper: https://www.dropbox.com/s/phwlr3jsnhe46bw/Wang_Pande.RigidWater.JPCL.2014.pdf

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