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 CL 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 Hopefully this is useful, my apologies if I'm not understanding the issue correctly. ,Tom On 5/7/07, Mark Abraham <[EMAIL PROTECTED]> wrote:
林揚善 wrote: > tc_grps = SOL NA+ CL- > > tau_t = 0.1 0.1 0.1 > > ref_t = 300 300 300 I don't know if it's germane to your problem, but this is about the tenth time this month that someone has reported an .mdp file with groups of ions coupled independently to thermal baths. This is a Bad Idea, and means that even if everything else is working correctly, your simulation isn't as close to accurate as you would want. Search the mailing list for reasons why. 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
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