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 <sp...@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. > http://www.icm.uu.se > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
