Re: problem with bringing down the pressure

From: Josh Vermaas (
Date: Thu Mar 10 2016 - 19:26:12 CST

What does the barostat control section of your NAMD configuration file
look like, and how are you measuring that the average pressure *isn't* 1
atmosphere? Instantaneous pressures will fluctuate alot, but on average
it is correct.

On 03/10/2016 11:31 AM, faride badalkhani wrote:
> Dear all,
> I want to set up a system that consists of functionalized graphene
> surfaces in polarizable water at 298.15 K. At first I performed a NVT
> run. Then I used the NPT to fix the pressure. But, I cannot bring down
> the average pressure to 1.01325 bar. Could you give me some solutions,
> please?
> Regards,
> Farideh

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