Hi Omer,
My nonbond_params are:
[ nonbond_params ]
; For crystal (buckingham potential)
O O 2 2196413.48 6.711 2690.96
Ce O 2 191696.398 2.849 1968.294
Ce Ce 2 0 0 0
; For water (LJ potential)
H OW 1 0 0
OW O 1 0.0024331696 1.83399e-06
Thanks
Osmair
Date: Sun, 19 Apr 2009 14:47:24 +0300
Subject: Re: [gmx-users] Combining LJ and buckingham potential
From: omer...@gmail.com
To: gmx-users@gromacs.org
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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