And one more question: is this the only "polarizability scheme" currently incorporated in gromacs? Is there any place to read about it except the source code?
On Thu, Oct 29, 2009 at 1:14 PM, David van der Spoel <[email protected]> wrote: > Vitaly V. Chaban wrote: >> >> Hi, >> >> Is there any place to read how gromacs treats polarizable models? >> The only thing I found in the official manual is that shells are >> denoted as "S" in the topology. What is especially interesting for me >> now is a concrete implementation and the ways of use. > > Our old SW water model is in the distribution (sw.itp). > The reference to the paper is in there IIRC. Could you please explain what's the difference between [water_polarization] and then [polarization] sections in sw.itp? What should be used instead of [water_polarization] in the case of another polarized molecule? Thanks, Vitaly _______________________________________________ gmx-users mailing list [email protected] http://lists.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
