[gmx-users] pressure for ambient water
Justin A. Lemkul
jalemkul at vt.edu
Sun May 16 23:07:50 CEST 2010
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
========================================
More information about the gromacs.org_gmx-users
mailing list