Tom Weingarten wrote: > I'm not sure if this has been addressed previously, but perhaps the > reason why we're seeing so many users performing incorrect temperature > coupling of ions is because that is how it is done in the very popular > fwspider tutorial. In fact this tutorial is the first hit on google for > "gromacs tutorial." > > ; Berendsen temperature coupling is on in three groups > Tcoupl = berendsen > tau_t = 0.1 0.1 0.1 > tc_grps = protein sol CLÂ > ref_t = 300 300 300 > > http://www.google.com/url?sa=t&ct=res&cd=1&url=http%3A%2F%2Fwww2.umdnj.edu%2F~kerrigje%2Fpdf_files%2Ffwspidr_tutor.pdf&ei=wuZBRpz3IZDOwQKZqaT5DQ&usg=AFrqEzdUTsDP3qQxqY90ZIlZ2PrpLg8FXg&sig2=3IIJaY71ZM6wMwWtUAE5AA > > <http://www.google.com/url?sa=t&ct=res&cd=1&url=http%3A%2F%2Fwww2.umdnj.edu%2F~kerrigje%2Fpdf_files%2Ffwspidr_tutor.pdf&ei=wuZBRpz3IZDOwQKZqaT5DQ&usg=AFrqEzdUTsDP3qQxqY90ZIlZ2PrpLg8FXg&sig2=3IIJaY71ZM6wMwWtUAE5AA> > > Hopefully this is useful, my apologies if I'm not understanding the > issue correctly.
No, you're the first with a good explanation why this might be happening. Nobody's been game to say where they got the idea for their coupling schemes :-) Does someone with some clout wish to suggest to Kerrigan that he use ; Berendsen temperature coupling is on in three groups Tcoupl = berendsen tau_t = 0.1 0.1 tc_grps = protein non-protein ref_t = 300 300 in his tutorial? This actually simpler for him, rather than specifying different things when Cl is absent and present. Mark _______________________________________________ gmx-users mailing list [email protected] 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
