Re: [gmx-users] Combining LJ and buckingham potential
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 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
RE: [gmx-users] Combining LJ and buckingham potential
Hi Omer, My nonbond_params are: [ nonbond_params ] ; For crystal (buckingham potential) O O 2 2196413.486.7112690.96 Ce O 2 191696.3982.8491968.294 CeCe 2 0 00 ; For water (LJ potential) HOW 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 _ Faça já uma busa e ganhe um wink do Messenger. Está esperando o que? É grátis! http://www.ibud.com.br/___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Combining LJ and buckingham potential
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 _ Descubra seu lado desconhecido com o novo Windows Live! http://www.windowslive.com.br___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
