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Hi Omer,<BR>
<BR>
My nonbond_params are:<BR>
<BR>
[ nonbond_params ]<BR>; For crystal (buckingham potential)<BR>
O O 2 2196413.48 6.711 2690.96<BR> Ce O 2 191696.398 2.849 1968.294<BR> Ce Ce 2 0 0 0<BR>; For water (LJ potential)<BR>
H OW 1 0 0<BR> OW O 1 0.0024331696 1.83399e-06<BR><BR>
Thanks<BR>
Osmair<BR> <BR>
<HR id=stopSpelling>
Date: Sun, 19 Apr 2009 14:47:24 +0300<BR>Subject: Re: [gmx-users] Combining LJ and buckingham potential<BR>From: omermar@gmail.com<BR>To: gmx-users@gromacs.org<BR><BR>
<DIV dir=ltr>Hello Osmair,<BR>Perhaps you can try using the "[ nonbond_params ]" & "[ pairs ]" sections of the TOP file?<BR>How did you define these interactions in your TOP file?<BR>--Omer.<BR clear=all> <BR>Koby Levy research group,<BR>Weizmann Institute of Science. <BR><A href="http://www.weizmann.ac.il/sb/faculty_pages/Levy/">http://www.weizmann.ac.il/sb/faculty_pages/Levy/</A><BR><BR><BR>
<DIV class=EC_gmail_quote>On Fri, Apr 17, 2009 at 22:51, osmair oliveira <SPAN dir=ltr><<A href="mailto:osmair07@hotmail.com">osmair07@hotmail.com</A>></SPAN> wrote:<BR>
<BLOCKQUOTE class=EC_gmail_quote style="PADDING-LEFT: 1ex">
<DIV>Hi,<BR>I have tried to simulate a crystal in water solvent, however I<BR>found the error:<BR><BR>ERROR 0 [file "new-topol3.top", line 19]:<BR> Trying to add LJ (SR) while the default nonbond type is Buck.ham (SR)<BR><BR>So, my question: How can I use or define LJ potential (for water) and<BR>buckingham potential (for a crystal) in the same *.top, *.itp?<BR><BR>Thanks,<BR><BR>Osmair V. Oliveira<BR>Ph.D. Student<BR>Brazil<BR></DIV><BR></BLOCKQUOTE></DIV><BR></DIV><br /><hr />Descubra quais produtos Windows Live tem mais a ver com você! <a href='http://www.windowslive.com.br' target='_new'>Faça o teste!</a></body>
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