> Dear all, > I am running md simulations on a decapeptide, using pressure coupling > [npt]. > My box is octahedral and box dimensions are set at peptide length plus > twice > the cut-off as recommended. I have set tau_p to be 1.0 ps. After 1 ns , > the > average pressure had come down to 2.6 bar, though fluctuations were quite > high. [Standard deviation 150.8 ] But after 6ns, the pressure has risen > again to 4.6 bar. Can you please advise me on this?
What was your equilibration regime? Over what length of time are you calculating these average pressures? > Also, can you please > tell me if there is any correlation between pressure average and tau_p > values? Yes, there will be for a properly set-up system. 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
