<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="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="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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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>
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