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Re: [lammps-users] hydrogen bond term of force fields
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Re: [lammps-users] hydrogen bond term of force fields

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 25 Nov 2017 15:12:42 -0500

On Fri, Nov 24, 2017 at 7:13 PM, Ray Shan <rshan@...1795...> wrote:
This is not true: many potentials have an explicit term for describing hydrogen bonds, e.g., COMPASS, PCFF/PCFF+, and ReaxFF.

​...and even if there is no explicit hydrogen bond term, they are often well represented due to how (partial) charges and​ vdw interactions are placed. just look at 3-site water potentials. there are studies about hydrogen bond patterns in water from classical potentials that date back more than 40 years. after all, one can argue that hydrogen bonds are not that much of a distinct interaction (as compared to covalent bonds), but a side effect of hydrogen atoms having a small and easily displaceable electron hull which will expose the proton in polar covalent bond more to electron-rich areas and the small radius will let it get closer, so that there can be a much stronger coulomb interaction as with larger atoms (which also will have closed inner electron shells). within that line of arguing, hydrogen bonds are just a logical consequence of geometry and charge distribution.




On 11/15/17, 11:09 PM, "Hossein Geraili" <geraili.hsn@...24...> wrote:

Dear LAMMPS users,
I read that force fields won't use an explicit term for hydrogen bonds, but how they would consider its effects without defining terms and parameters for that?

Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
The Sharif University of Technology.

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.