<i>hi !<br>I am getting this error with regard to table extensions. Any suggestions to overcome this would be greatly appreciated!<br>Thanks<br>Jayant James<br></i><br>Warning: 1-4 interaction between 429 and 434 at distance 1.002 which is larger than the 1-4 table size 1.000 nm<br>
These are ignored for the rest of the simulation<br>This usually means your system is exploding,<br>if not, you should increase table-extension in your mdp file<br><br><br><div class="gmail_quote">On Fri, Mar 28, 2008 at 11:42 AM, Yang Ye <<a href="mailto:leafyoung@yahoo.com">leafyoung@yahoo.com</a>> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div bgcolor="#ffffff" text="#000000"><div class="Ih2E3d">
jayant james wrote:
<blockquote type="cite"><i>hi!<br>
I am attempting to run a distance & position restrained simulation
in water. The </i><i>distance and position restraining files are
called from the *.top file as posres.itp and disres.itp. After a 200ps
run I do not see the distance nor position restraining kicking in. I am
not sure if I have specified every thing correctly. I have pasted
essential parts of the topology file, em.mdp, pr.mdp, disres.itp and
posres.itp. Awaiting your feedback<br>
Thanks<br>
Jayant James<br>
</i><br>
<u><b>TOP FILE</b></u><br>
<br>
; Include Position restraint file<br>
#ifdef POSRES<br>
;include "posre.itp"<br>
#endif<br>
<br>
;include"disres.itp"<br>
<br>
</blockquote></div>
Putting semicolon in front of the line effectively turns off that line.<br>
<br>
Regards,<br>
Yang Ye<br>
</div>
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