[gmx-users] Young's modulus

[Paul Buscemi]

Use surface tension in one direction. Measure increase in box size in that direction for  YM. Restrain the bottom layer apply ST to top for SM

PB

> On Dec 15, 2019, at 3:25 AM, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> 
>> Den 2019-12-15 kl. 09:09, skrev Iman Katouzian:
>> Good day,
>> How can I calculate Young and shear modulus using GROMACS package?
>> Thanks.
> Gromacs is typically used for liquid state simulations although it is possible to simulate solid state as well. For the liquid state you can compute the related compressibility, see e.g. Eqn 11 in
> J. Chem. Theor. Comput. 8 pp. 61-74 (2012)
> This can likely be extended to solids as well.
> 
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Head of Department, Cell & Molecular Biology, Uppsala University.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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