Hello,thank you very much for the comprehensive guide. It was quite straighforward, better than others I have come accross. The problem is that I do not still understand which will be the components of the equation from the tools that gromacs provides. >From what I have read I have to use the middle value of the difference of :the >potential energy of the mother chains and the whole potential energy of the >box of the simulation.Could you sed a little bit more light to this?Thank you, >Nikos --- David van der Spoel <[EMAIL PROTECTED]> schrieb am Di, 2.12.2008: Von: David van der Spoel <[EMAIL PROTECTED]> Betreff: Re: [gmx-users] Hildebrand's solubility parameter An: "Discussion list for GROMACS users" <gmx-users@gromacs.org> Datum: Dienstag, 2. Dezember 2008, 16:48
Claus Valka wrote: > Hello, > > could you tell me if it is possible with gromacs to calculate the Hildebrand's solubility parameter? Yes, but you have to derive the components in the equation yourself using g_energy. http://cool-palimpsest.stanford.edu/byauth/burke/solpar/solpar2.html > Thank you, > Nikos > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- David van der Spoel, Ph.D., Professor of Biology Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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