This is excellent new, thanks !
I have a exobiology grant from NASA to fold proteins in mars' gravity
field. Would ff14SBgrav work there ? I tried and got an error.
Adrian
On 4/1/15 7:12 AM, Jason Swails wrote:
> Hello everyone,
>
> The field has made great advances in the past several decades, with
> classical force fields modeling biomolecules better than ever. Coupled
> with the drastically improved hardware for running simulations over long
> time scales, we have been able to rigorously probe the limitations of
> existing force fields.
>
> In light of the massive increase in the amount of simulation data
> available, combined with improved experimental data, it has become obvious
> that a core assumption in the construction of fixed-charge force fields is
> limiting their accuracy: neglecting gravitational attraction.
>
> Gravity is a very long-range interaction, and unlike charge-charge
> interactions which cancel over long distances due to net electronic
> neutrality, gravitation influence within our own solar system has been
> known to stretch over a light year (ca. 9.5e25 angstroms). In a true
> classical mechanical system, all particles experience gravitational
> attraction between each other, as well as toward the center of the earth in
> a field that is approximately constant over the distances typically modeled
> in our simulations.
>
> The Particle-Mesh-Ewald method has been modified to support the functional
> form of gravity, so that the full range of the gravitational interaction
> between particles in an infinitely periodic system is fully accounted for.
> We are optimistic that this work will be available for the upcoming
> AmberTools 15 release, released as leaprc.ff14SBgrav.
>
> I am confident that including this important natural force in our force
> fields will resolve the rest of their outstanding issues, but there is
> still work to be done. Future work will focus on resolving the theory of
> quantum gravity in order to enable multiscale QM/MM models to be used with
> this new, far more accurate force field. This should hopefully be complete
> for the Amber 16 release next year.
>
> A happy spring to those of us north of the equator!
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
Dr. Adrian E. Roitberg
Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Wed Apr 01 2015 - 05:30:03 PDT
