[gmx-users] how to remove an energy contribution in gromacs?
Mark.Abraham at anu.edu.au
Mon Aug 6 15:51:33 CEST 2007
Jones de Andrade wrote:
> Hi Mark.
> Thanks a lot, first of all. ;)
> Unfortunatelly, the suggestion will not work: as you mentioned, there is
> a limit for 256 molecules, and my systems are composed by at least 500.
> Moreover, I still don't see any reason why the nexcl could affect the
> bond, angle nd dihedrals energy outputs. :(
Neither do I.
> Any other thoughts?
Simplify your system, and get it working for just two molecules.
Or you could actually read the manual - section 5.3.5 tells you two
different ways you might solve your problem immediately and elegantly.
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