[gmx-users] How to simulate broken and movement of molecules
feenstra at chem.vu.nl
Mon Nov 17 09:12:01 CET 2003
Albert Sun wrote:
> Hi, Dear users,
> If I have a group of molecules, and an anisotropic pressure or surface_tension is applied to the group of molecules. It will be broken when the forced reach certain value, and we should see the separation on screen of atoms.
> However, what I noticed is: the atoms are continually moving in a direction, no broken and no separated movement of atoms can be viewed.
> Would appreciate if you could highlight me on this.
First thing I could think of is that separation may only occur at (much?)
longer timescales than that you are simulating and looking at.
Second, I can imagine that depending on the size of your system, it could
have different behaviour. E.g. the separation you expect may actually be
unfavourable for a 'small' system size, take for example that a box of
(spc) water in an MD simulation will not boil when the temperature is raised.
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| _ _ ___,| K. Anton Feenstra |
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