[gmx-users] Combining LJ and buckingham potential
omermar at gmail.com
Sun Apr 19 13:47:24 CEST 2009
Perhaps you can try using the "[ nonbond_params ]" & "[ pairs ]" sections of
the TOP file?
How did you define these interactions in your TOP file?
Koby Levy research group,
Weizmann Institute of Science.
On Fri, Apr 17, 2009 at 22:51, osmair oliveira <osmair07 at hotmail.com> wrote:
> I have tried to simulate a crystal in water solvent, however I
> found the error:
> ERROR 0 [file "new-topol3.top", line 19]:
> Trying to add LJ (SR) while the default nonbond type is Buck.ham (SR)
> So, my question: How can I use or define LJ potential (for water) and
> buckingham potential (for a crystal) in the same *.top, *.itp?
> Osmair V. Oliveira
> Ph.D. Student
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