Hello Osmair, Perhaps you can try using the "[ nonbond_params ]" & "[ pairs ]" sections of the TOP file? How did you define these interactions in your TOP file? --Omer.
Koby Levy research group, Weizmann Institute of Science. http://www.weizmann.ac.il/sb/faculty_pages/Levy/ On Fri, Apr 17, 2009 at 22:51, osmair oliveira <osmai...@hotmail.com> wrote: > Hi, > 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? > > Thanks, > > Osmair V. Oliveira > Ph.D. Student > Brazil > >
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