Ok, that is significantly larger than what I was guessing.
Nonetheless it will give enough time for non expert like me to read your
original paper on the topic and become aware of the underlying physics and
other details.
Thanks a lot for your response and clarification.
Best regards
On Mon, May 3, 2021, 22:42 Ray Luo <rluo.uci.edu> wrote:
> Vaibhav,
>
> Thanks a lot for your interests! So far the PME coding in AmberTools is
> mostly done. There is also a py-resp project capable of electrostatic
> fitting for the pGM force field. The next step is to port the AmberTools
> code into Amber/CUDA so we can start serious parameterization of solvated
> systems.
>
> We'll certainly ask for community-wide beta testing once it's ready. My gut
> feeling is that it's at least two years away for proteins and ligands.
>
> All the best,
> Ray
> --
> Ray Luo, Ph.D.
> Professor of Structural Biology/Biochemistry/Biophysics,
> Chemical and Materials Physics, Chemical and Biomolecular Engineering,
> Biomedical Engineering, and Materials Science and Engineering
> Department of Molecular Biology and Biochemistry
> University of California, Irvine, CA 92697-3900
>
>
> On Sat, May 1, 2021 at 11:36 PM Vaibhav Dixit <vaibhavadixit.gmail.com>
> wrote:
>
> > Dear Ray,
> > This looks like good news.
> > Can you please give some indication as to when this polarizable force
> field
> > might be available in AmberTools?
> > I would be great if I can get access to a beta version to test on
> > metalloenzyme systems that I'm working on?
> > thank you for the information.
> > Best regards.
> >
> >
> > On Sun, May 2, 2021 at 12:45 AM Ray Luo <rluo.uci.edu> wrote:
> >
> > > Vaibhav,
> > >
> > > I can ask this. There is a new polarizable force field, polarizable
> > > Gaussian Multipole, actively under development. The PME code
> > > supporting this force field has been released in sander in the latest
> > > release.
> > >
> > > All the best,
> > > Ray
> > > --
> > > Ray Luo, Ph.D.
> > > Professor of Structural Biology/Biochemistry/Biophysics,
> > > Chemical and Materials Physics, Chemical and Biomolecular Engineering,
> > > Biomedical Engineering, and Materials Science and Engineering
> > > Department of Molecular Biology and Biochemistry
> > > University of California, Irvine, CA 92697-3900
> > >
> > > On Thu, Apr 29, 2021 at 9:05 PM Vaibhav Dixit <vaibhavadixit.gmail.com
> >
> > > wrote:
> > > >
> > > > Dear David,
> > > > I'm curious to know if there are any updates related to the
> possibility
> > > of
> > > > polarizable force fields being in Amber in the near future.
> > > > Other options that you suggested earlier seem too complicated and
> would
> > > > require substantial expertise/time/effort which I'm unable to devote
> at
> > > > this moment.
> > > > Thus just checking if the Amber developers are planning anything in
> > that
> > > > direction.
> > > > Thank you and best regards.
> > > >
> > > > --
> > > >
> > > > Regards,
> > > >
> > > > Dr. Vaibhav A. Dixit,
> > > >
> > > > Visiting Scientist at the Manchester Institute of Biotechnology
> (MIB),
> > > The
> > > > University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
> > > > AND
> > > > Assistant Professor,
> > > > Department of Pharmacy,
> > > > ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄
> > > > Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
> > > > VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
> > > > India.
> > > > Phone No. +91 1596 255652, Mob. No. +91-7709129400,
> > > > Email: vaibhav.dixit.pilani.bits-pilani.ac.in,
> vaibhavadixit.gmail.com
> > > > http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
> > > > https://www.linkedin.com/in/vaibhav-dixit-b1a07a39/
> > > >
> > > > ORCID ID: https://orcid.org/0000-0003-4015-2941
> > > >
> > > > http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
> > > >
> > > > P Please consider the environment before printing this e-mail
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> >
> >
> > --
> >
> > Regards,
> >
> > Dr. Vaibhav A. Dixit,
> >
> > Visiting Scientist at the Manchester Institute of Biotechnology (MIB),
> The
> > University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
> > AND
> > Assistant Professor,
> > Department of Pharmacy,
> > ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄
> > Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
> > VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
> > India.
> > Phone No. +91 1596 255652, Mob. No. +91-7709129400,
> > Email: vaibhav.dixit.pilani.bits-pilani.ac.in, vaibhavadixit.gmail.com
> > http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
> > https://www.linkedin.com/in/vaibhav-dixit-b1a07a39/
> >
> > ORCID ID: https://orcid.org/0000-0003-4015-2941
> >
> > http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
> >
> > P Please consider the environment before printing this e-mail
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Received on Mon May 03 2021 - 11:30:02 PDT
