吴鹏 wrote:
Hi Mark,
Haha. Yes, your words is right. My objective is to study the interaction
between ions and walls. I think the ions may be attached in the wall so
the velocity getten from MD simulation is always bigger than the
continuum theory's prediction. So I want to build a simulation on which
ion can not be attached to the wall. My methods is to reduce the
interaction of wall and ions on flow direction. That's my obeject. Any
suggestion on that? Thanks in advance.
Probably not, but you'd have to use more precise descriptions than
"attached in/to the wall" :-) Basically any time you make some
perturbation to the physics of some force field, you would need to do a
lot of spadework proving that you haven't produced a (garbage in =>
garbage out) system.
Mark
On Mon, Oct 12, 2009 at 8:45 PM, Mark Abraham <[email protected]
<mailto:[email protected]>> wrote:
?? wrote:
Hi GMX users,
I am doing a modified simulation which requires to eliminate an
interaction at certain direction while remain the interaction at
other directions. Since the itp files contain the C6 C12 of the
interaction, it is impossible to only remain the interaction a
one direction while eliminating the interaction at other
directions. I am thinking of hacking the code while I have no
idea of how to do it. Any suggestions on that? Thanks in advance.
Start by describing your actual objective in general terms, and not
pre-supposing the form of the solution (i.e. manually changing
certain interactions). The above sounds like a recipe for disaster,
even if you could make it work :-)
Mark
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