[gmx-users] Young's modulus

[David van der Spoel]

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.
http://www.icm.uu.se