RE: [gmx-users] Combining LJ and buckingham potential

2009-04-19 Thread osmair oliveira
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

Re: [gmx-users] Combining LJ and buckingham potential

2009-04-19 Thread Omer Markovitch
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

[gmx-users] Combining LJ and buckingham potential

2009-04-17 Thread osmair oliveira
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