[gmx-users] buckingham & pairs
Luca De Gaetani
degaetani at dcci.unipi.it
Tue Feb 3 15:33:59 CET 2009
I'm trying to use the Buckingham potential in my simulation. First, I've
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
2 2 no 0.0 0.0
and then in atomtype I've put A,B,C as needed by that potential.
But I have some problem in the "pairs" section. Infact I have specified
all my pairs as:
[ pairs ]
; ai aj
2 26 1 0.330 0.69
i.e. 0.330 and 0.69 are standard Lennard Jones terms.
The problem is that the LJ-14 energies with Buckingham active (nbfunc=2)
is different from that of the same system (same INTRA molecular part,
different INTER molecular). They should perfectly agree, so the
difference is in the function used to calculate the intramolecular
potential with different nbfunc.
So, what kind of functional is used in [pairs] within the Buckingham
More information about the gromacs.org_gmx-users