[gmx-users] eliminating forces on certain direction

Mark Abraham Mark.Abraham at anu.edu.au
Tue Oct 13 02:45:02 CEST 2009

?? 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 :-)


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