[gmx-users] Exclusion and 1-4 interactions with tabulated potential
Johannes.Kamp at rwth-aachen.de
Mon Oct 5 13:16:23 CEST 2009
Hi @ all,
I'm a little confused about 1-4 interactions at the moment and I hope
you can help me along...
I'm using tabulated potentials for bonded and non-bonded potentials with
the Martini FF. The 1-4 interactions are fully represented by the
non-bonded potential, charged particles are not present. I implemented
the non-bonded potential with -table option in mdrun. After reading
chapter 4.6.1 and 5.7.1 of the manual about exclusion and 1-4
interactions the following confused me:
I set the neighbor exclusion nrexcl = 3. Is that correct if I've got the
1-4 interactions represented in my non-bonded potential, or do I have to
set nrexcl = 2?
Furthermore in chapter 4.6.1 something is said about a reducing factor
of two, do I have to use it? -I'm asking because in my simulations
everything clots together, thus the nb Forces seem to be too strong.
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