[gmx-users] pure methane condensation in NVT simulation

Alex nedomacho at gmail.com
Tue May 8 11:22:32 CEST 2018

"Common NVT" and not properly set up NPT for organic fluid simulations?
What could possibly go wrong...


On May 8, 2018 3:15 AM, "Ming Geng" <gengming at mail.iggcas.ac.cn> wrote:

Dear all,
      We are trying some MD simulations with Gromacs recently. And we found
some weird phenomenon in our test. We have about 20k pure methane in a long
box(4 x 4 x 180 nm). We use OPLS-UA for methane molecule. After a 70ns of
common NVT simulation, we found the methane begin to condensate. The
simulation box shows like
        [methane|    vacuum    |       methane     |    vacuum   |methane]
But at the temperature we simulate, the methane should be in gas phase.

     Does anyone have any clue how this happens?


Ming Geng
*Dr. Ming Geng(耿明)*
Institute of Geology and Geophysics, CAS

Tel: +86-10-8299-8300
Email: gengming at mail.iggcas.ac.cn

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