[gmx-users] Explicitly defined nonbonded LJ pair terms?

David spoel at xray.bmc.uu.se
Fri Mar 25 08:55:02 CET 2005

On Thu, 2005-03-24 at 16:50 -0500, Michael Shirts wrote:
> So, I've been reading around, and am trying to figure out if it is
> currently possible in Gromacs to explicitly define separate ij terms,
> i.e., that override the combination rule for specific atom types.  In
> other words, say I have an alkane in water -- I want to vary the C-O
> interaction independent of the C-C and the O-O interaction.  Is there
> a way to do this currently?
As long as it's the same potential (i.e. LJ or Buckingham) you can
specify parameters in the [ nonbonded_params ] section (check spelling)
> Thanks,
> Michael
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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