On Mon, May 10, 2010, Hector A. Baldoni wrote:
>
> It is possible to disabled the 1-4 interaction for a selected group or
> atoms type ? I have a four atoms "coarse grained" cyclic structure and
> atoms 1-4 should not see each other.
Depending on exactly how you are creating your topologies, 1-4 interactions in
a four-atom ring should be automatically eliminated. LEaP will print messages
about finding a "square". Try creating a small system and check the prmtop
to see which terms are actually there; you can use the "rdparm" program to
print a human-readable list of these interactions.
...good luck....dac
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Received on Tue May 11 2010 - 06:00:05 PDT
