pushyami atluri wrote:
hello,
i am trying to simulate zirconia using buckhingham potentials but i get
nan values for energies and also in the confout file.i would like to
know if anybody has succeeded in simulating metallic systems with buck
potentials because i came across this mailing list which talks about a
problem being there with t code regarding the exponential term in buck
potentials.please help
You have very large charges. Where does this potential come from? What
is the distance between atoms? If this is a bonded system then you can
not have such strong interactions at short distances.
here is my top file
please take some time to take a look in case i am goin wrong with t file
;topology file
[ defaults ]
2
[ atomtypes ]
;name mass charge ptype c6 c12
OX 15.99940 -2.0 A 21.95e+05 0.01490 2.691e-03
ZR 91.22420 4.0 A 0.0000000 1.00000 0.0000000
[ nonbond_params ]
; i j func a b c6
OX OX 2 21.95e+05 0.01490 2.691e-03
ZR OX 2 9.512e+04 0.03760 0.0000000
ZR ZR 2 0.0000000 1.00000 0.0000000
[ moleculetype ]
ZR 0
[ atoms ]
1 ZR 1 DP ZR 1 4.0 91.22420
[ moleculetype ]
OX 0
[ atoms ]
1 OX 1 DP OX 2 -2.0 15.99940
[ system ]
ZIRCONIA
[ molecules ]
ZR 2000
OX 4000
thanking you
pushyami atluri
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David.
________________________________________________________________________
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
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