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?
Thanks
Ming Geng
-------------------------------------------------------------
*Dr. Ming Geng（耿明）*
Institute of Geology and Geophysics, CAS
Tel: +86-10-8299-8300
Email: [email protected]
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