Hello everyone, I have a 20 base single stranded DNA with counterions that is hydrated with about 9000 water molecules. My pressure coupling input looks like this:
pcoupl = Parrinello-Rahman pcoupltype = isotropic ref_p = 1.01 compressibility = 4.5e-5 tau_p = 1.0 However, I get huge pressure fluctuations (RMS fluctuation of 1.71704e+02) and it seems that the coupling doesn't even enforce the correct pressure (average pressure of 1.68282e-01). I didn't see anyone in the mailing list that had a similar problem. Does anyone know what's going on? Thanks, Bob _______________________________________________ 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