Dear all, 1. Does anybody have a 'ready-to-run' topology for SW water (the polarisable water model from J.Phys. Chem. B (2001), 105, 2618? As I see the sw.itp in the standart distribution has improper order of directives. Am I right or it is just the Friday night and I should take a rest for a while...?
But the grompp also tells me: "Invalid order for directive defaults, file ""/home/users/mfedorov/utils/gromacs/share/gromacs/top/sw.itp"", line 35 I am able to prepare this topology by myself but it would cost me some time. And I can also make a mistake - I am a human being at the end ... Is there a good soul which help me to save this bit of my life-time? If somebody has a box of the sw - water I'll tell him many-many thanks as well. 2. Can anybody give me a piece of advice about ion parameters which work more or less well for SW? I would appreciate any link for literature or just parameters. P.S. Many thanks to all who participated in the discussion about the influence of Counterions on protein Dynamics. I can see now that the effect of Poly-L-Lysine unfolding is quite sensitive to FF parameters, water model and E-treatment. The simplest solution was to add more co-ions which broke that 'trap'. Anyway I am looking for a suitable water model for this effect, that's why I would like to try SW. All the best, Maxim Maxim V. Fedorov Research Associate _______________________________________________ gmx-users mailing list [email protected] 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
