Hi, Just picking up the following bits of the conversation:
David van der Spoel wrote: >> What does this boil down to? If you want to apply MD tools to get >> an accurate force curve *now*, use all atom models. [..] x.peri...@rug.nl said: >> This is of course the idea, but then comes the problem of believing >> that atomistic simulations are actually giving the right answer! I think this is actually quite a valid point. As David pointed out, many forcefields have been parameterized with respect to density and energy data. So there is actually no guarantee that atomistic forcefields do particularly well with respect to pulling simulations (although many people have used them for such simulations). The gold standard should probably be to compare CG pull simulations directly to corresponding experimental data whenever possible. So have even more fun :) Marc -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baa...@smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
