On Sun, May 16, 2010 at 5:15 PM, Justin A. Lemkul <jalem...@vt.edu> wrote:
> > > Amit Choubey wrote: > >> 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? >> >> > If the equation of state involves temperature and pressure, yes. So if you fix the density and temperature shouldnt you land up with right pressure which we know should be 1 atm. amit > > > thank you >> amit >> >> >> On Sun, May 16, 2010 at 2:07 PM, Justin A. Lemkul <jalem...@vt.edu<mailto: >> 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 <http://vt.edu> | (540) 231-9080 >> >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >> >> ======================================== >> -- gmx-users mailing list gmx-users@gromacs.org >> <mailto: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 >> <mailto:gmx-users-requ...@gromacs.org>. >> >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php >> >> >> > -- > ======================================== > > 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 >
-- 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
