Consider using a test probe. For instance, a micelle of DPPC, or POPC may spread differently onto the various surfaces. Then contact area or and interaction energy may supply the necessary information. You might get lucky with a contact angle.
Paul busce...@umn.edu > On Dec 22, 2018, at 1:29 AM, David van der Spoel <sp...@xray.bmc.uu.se> wrote: > > Den 2018-12-21 kl. 11:07, skrev Maria Luisa: >> Dear users, >> I did simulations with Gromacs on different polymeric materials in contact >> with salt solutions of NaCl. >> In particular I performed crystallization tests and now I'd like to find >> an energy parameter that could justify different behavior of systems >> studied in nucleation time and also in crystallization growth. >> What kind of calculation or command do you suggest to me? In particular >> I'd like to individuate an energy factor of polymeric surfaces, that >> implied changes in simulations. > The surface tension of the solution may be somewhat useful, although this is > an equilibrium property that may be hard to relate to activation energies > that you are after. Note that nucleation time is also concentration dependent. > > Finally, vacuum/liquid surface tensions of salt solutions are difficult to > get correct in simulations and the may need application of polarizable models. >> Maria Luisa >> Maria Luisa Perrotta >> Ph.D Student, CNR-ITM >> via P.Bucci, 87036 Rende (Cs) >> Italy >> email: ml.perro...@itm.cnr.it > > > -- > 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.
