Hi Justin, Since the density (1 gm/cc) and T (300 K) correspond to ambient condition, should not the equation of state dictate a pressure around 1 atm?
thank you amit On Sun, May 16, 2010 at 2:07 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Amit Choubey wrote: > >> Hi Everyone, >> >> I was doing MD with SPC waters and found something which i am not sure how >> to explain. >> >> I made a box of SPC water of dimension 4x4x4 nm^3 and filled with water >> using grenbox . >> >> I then did a nvt simulation at 300 K for 1 ns . I used berendsen coupling >> and Reaction - Field for coulomb interaction. Cut off were all set to 1 nm. >> Temperature did converge to 300 K. After this i turned of nvt and did nve >> with RF-zero for another ns. Energy was well converged during this (RMSD < >> 0.1 %). Temperature was also around 304 K (RMSD < 1%). But the pressure was >> 1.1 Kilobar with a fluctuation of 20 % . I don understand this, shouldnt >> this be around 1 bar ? Could some one suggest whats on ? >> >> > Since an NVE ensemble employs neither a thermostat nor a barostat, I don't > know why you'd expect that. > > -Justin > > Thank you, >> amit >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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