[gmx-users] Negative Pressure After Energy Minimization

[Justin A. Lemkul]

Saumya wrote:
> Hello all,
> 
> I am simulating a DMPC Lipid Bilayer and after running the energy 
> minimization, I obtained negative values for the pressure. Is it normal 
> to have those values? If not, How can I fix that? Kindly guide.
> 

Instantaneous pressure values are rather meaningless, especially if you have 
only done EM and not a true dynamics process (i.e. equilibration).  See, for 
instance:

http://www.gromacs.org/Documentation/Terminology/Pressure

In addition, these issues have been discussed dozens of times; please consult 
the archives.

-Justin

-- 
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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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