Oh sorry, i used spc.itp now and it works. <div><br><div>Thanks.</div><div>Srinivas. <br><br><div class="gmail_quote">On Fri, Jul 22, 2011 at 5:48 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im"><br>
<br>
jampani srinivas wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi Justin,<br>
<br>
Thanks for your reply, i have no particular choice i was using it for my other work and just started with it.<br>
<br>
Now i tried it again with spc model,<br>
<br>
I still get the following error.<br>
++++++++++++++++++++++++++++++<u></u>++++++++++++++++<br>
Program grompp, VERSION 4.5.4<br>
Source code file: toppush.c, line: 1166<br>
<br>
Fatal error:<br>
Atomtype OWT3 not found<br>
For more information and tips for troubleshooting, please check the GROMACS<br>
website at <a href="http://www.gromacs.org/Documentation/Errors" target="_blank">http://www.gromacs.org/<u></u>Documentation/Errors</a><br>
++++++++++++++++++++++++++++++<u></u>++++++++++++++++<br>
<br>
</blockquote>
<br></div>
The error indicates you're trying to use TIP3P, not SPC.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I could see these atoms are defined in .itp file of gromos force filed, but i suspect some thing is going wrong with atom types in .atp file.<br>
<br>
any suggestions? <br>
</blockquote>
<br></div>
Use SPC or SPC/E, they're the only models that actually seem to work with Gromos96.<div><div></div><div class="h5"><br>
<br>
-Justin<br>
<br>
-- <br>
==============================<u></u>==========<br>
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Justin A. Lemkul<br>
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Virginia Tech<br>
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