[gmx-users] RE RE:fugeQQ in buckingham
wurl04 at iccas.ac.cn
Tue Dec 12 13:44:47 CET 2006
i have a polymer force field with the buckingham potential, and i still need a solvent(acetone and DMA) potenital with buckingham potential since Gromacs cannot use both buckingham and L-J for one system. i did not find such foce fields for acetone and DMA.
and i have chosen to change the parameters in oplsaa into buckingham, the 1-4 L-J parameters are listed explicitly in the [ pairtypes ] section. i tried, and it could be calculated successfully, but the derived LJ1-4 energy do not have the same energy as calculated with standard oplsaa force field.
i have also tried to convert my polymer force field into LJ, but it was not as accurate.
does anyone know where are solvent force fields with the buckingham potential? or how to combine the buckingham with L-J in gromacs?
> > hello gmx-users
> > since the 1-4 interaction is always scaled by the fugeQQ no matter genpairs is set to yes or no, then whether this applies for the buckingham potential? i was told both from literature and the mailling list, that the buckingham potential will not include the 1-4 scaling.
this is up to the developers of the potential. but you can set it ton 1
if you wish, so what's the problem?
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