[gmx-users] Re: Buckingham to Lennard-Jones (Matteus Lindgren)

Matteus Lindgren matteus.lindgren at chem.umu.se
Tue Feb 2 14:24:35 CET 2010

Ok thanks, sounds interesting but I think I need some more details about how
to run with L-J and Buckingham at the same time even though I have read the

On a side note, it seems sigeps can only convert from L-J to Buckingham not
the other way around. In addition, the fit of the two potentials does not
seem to be very good except in the tail of the functions. Shouldn't the
minima be prioritized?

Matteus Lindgren

> Matteus Lindgren, graduate student
> Department of Chemistry, Umee University
> SE-901 87 Umee, Sweden
> Phone:  +46 (0)90-7865368   

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