> Dear all, > > I read from the mailing list archives, that it is not just the value of > tau_p but the ratio of compressibility to tau_p which matters in Berendsen > presure coupling. I am using SPC water as the solvent. Is there any ideal > value for compressibility to be used for SPC water?
Not that I'm aware of, but you could look at the literature for the development of SPC water. > i have used a value of > 4.5e-5, and a tau_p of 1.0 ps, and my pressure coupling is isotropic. > Should the tau_p value be increased or decreased to get a pressure > average > closer to ref_p? Smaller tau_p "tightens" the coupling of system pressure and ref_p, so that your pressure average will be closer to ref_p. You could of course try different values and see for yourself... :-) Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
