[gmx-users] Combining LJ and buckingham potential

[osmair oliveira]

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: omermar at gmail.com
To: gmx-users at 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 <osmair07 at 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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