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
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