OK but I thought your number comes from equipartition theorem, not fluctuations. I think I remember correctly someone posting the code on the list a while ago.
Besides, I am also running 3000 SPC waters with Nose-Hoover. After 250ps, the number is identical to the one from the example: 12.5 J/mol.K F. On 9/12/07, Frankie Montenegro <[EMAIL PROTECTED]> wrote: > I am not sure what I'm missing here. I just ran an example from > /tutor/water and got even worse > number for specific heat, around 12.5 J/mol.K. Sure, it was with > Berendsen T-coupling, no shifted VdW, but one would still expect > better number. Anyone? > Thanks, Frankie > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
