[gmx-users] surface simulation

Mark Abraham Mark.Abraham at anu.edu.au
Mon Nov 3 01:26:30 CET 2008

Hongyan Xiao wrote:
> Hi, all gmx-users,
>  I was simulating a CCl_4 surface system. I encounter some problems. I 
> hope for your help.
> First I built a 3x3x3 nm^3  CCl_4 box, then solved it into a  3x3x15 box 
> in order to form gas/CCl4/gas surface system. After simulating in NVT, 
> two CCl_4 molecules run away to the gas phase. I want to know how to 
> control CCl_4  not to run to gas phase. I used the gromos96 force field. 
> Can you help me?

I don't follow. What's the gas? Anyhow, it seems your CCl_4 surface is 
sublimating, which might not be surprising.

> I expect your answer. Thanks a lot!

I suspect this is just a language issue, but "expect" in English carries 
the implication that someone is obliged to make an answer. All of us 
here who might answer your email are volunteers. A paragraph like "I'll 
look forward to any answers. Thanks a lot!" will avoid annoying people :-)


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