[gmx-users] How to simulate pure methane system?

[Liu Chanjuan]

Hello all,
Now I want to have a simulation of water and methane system, but when I wrote a methane.itp and the force field file, it could not run correctly. I used tip4p water and the opls-aa methane. According to the simulation with NPT, not only the pure methane system, but also the water and methane system,  the simulated box became larger and lager, I don't know why and I cann't find the problem, could you tell me what's the problem?
looking forward to your reply and thanks a lot.
 
Liu Chanjuan
Institute of Geology and Geophysics, Chinese Academy of Sciences
TEL:010-82998424
E-mail:chanjuan0618 at 126.com