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-- 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 > > > _______________________________________________ > > > AMBER mailing list > > > AMBER.ambermd.org > > > http://lists.ambermd.org/mailman/listinfo/amber > > > > _______________________________________________ > > AMBER mailing list > > AMBER.ambermd.org > > http://lists.ambermd.org/mailman/listinfo/amber > > > > > -- > > 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 > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber > _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Mon May 03 2021 - 10:30:02 PDT