[gmx-users] eliminating forces on certain direction

[吴鹏]

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.

Peng Wu

On Mon, Oct 12, 2009 at 8:45 PM, Mark Abraham <Mark.Abraham at anu.edu.au>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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