Nilesh Dhumal wrote:
Hello,
I am using NPT simulation for water - spce model (opls-aa force field).
I have the reference pressure set at ref_p = 1.0 bar.
I checked the average pressure using g_energy and it is 2.81972 bar.
Why there increase in pressure?
Probably the system is not yet equilibrated.
For NVT simulatin I get the value around average pressure 710.685 bar.
I am running the simulation at 295 k and average temp. is 294.98 K which
look ok.
Can you tell why there is increase in pressure for NPT and why there is
so high value of pressure in NVT.
Because the box is fixed. It cannot respond to internal forces in your system.
Pressure values during NVT don't mean much.
-Justin
I am using gromacs version 4.0.7.
Thanks
Nilesh
--
========================================
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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