On 4/2/13 7:56 PM, Nur Syafiqah Abdul Ghani wrote:
Hi all,
I had this problem.When i finished run the equilibration part which is
the NPT part,
and the time for this equilibration takes is about 500ps.
In here,i use the pressure 1 bar and the temperature is 300K,
But when i run the command g_energy to check the pressure of the system,
the value is negative but the others result is okay.
Then i just continue the equilibration.gro to proceed with my md production.
And the result for the pressure is 1.5 something and its almost 2 bar
for average.
Is it normal for that?
http://www.gromacs.org/Documentation/Terminology/Pressure
Consider whether 2 ± some hundreds (likely) is significantly different from the
target value.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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