On Tue, Nov 25, 2008 at 1:40 AM, Justin A. Lemkul <[EMAIL PROTECTED]> wrote: > > > Suman Chakrabarty wrote: >> >> On Mon, Nov 24, 2008 at 11:46 PM, Justin A. Lemkul <[EMAIL PROTECTED]> >> wrote: >>>> >>>> Tcoupl = v-rescale >>>> tc_grps = system >>>> tau_t = 0.1 >>>> ref_t = 300.00 >>> >>> Maybe you want "Protein Non-Protein" instead of "system" here? But >>> that's >>> just general advice, without any knowledge of what's in your system. >> >> >> Just out of curiosity, how is it important to have different >> temperature coupling groups for the protein and the solvent? What are >> the problems one might face if a single group of "System" is used? >> That's what I am doing currently for a simulation of polymer in water. >> >> Is it suggested in general to have two different groups? >> > > It's the classic "hot solvent-cold solute" problem that has been documented > in the literature. See for example: Lingenheil, et al. (2008) JCTC 4 (8): > 1293-1306. > > I made the mistake of using "system" myself for a while until it was pointed > out to me on this list.
Thank you very much! I was not aware of this! Saves me a lot of mistakes of future! :) --Suman. _______________________________________________ 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
