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Hi,<br>
<br>
David is right there - it won't affect forces since the molecule is rigid,
but to get the right energy you might want to copy the exclusions section
from the SPC file.<br>
<br>
Cheers,<br>
<br>
Erik<br>
<br>
David van der Spoel wrote:<br>
<blockquote type="cite" cite="mid:1051276896.13674.14.camel@matisse">
<pre wrap="">On Fri, 2003-04-25 at 14:50, Marcos Villarreal wrote:<br></pre>
<blockquote type="cite">
<pre wrap="">Dear all,<br><br>I'm getting some strange values for the electrostatic energies when comparing <br>SPC with TIP3P using PME.<br><br>Model elec. ener. per molecule<br>TIP3P -895 <br>SPC -48 <br></pre>
</blockquote>
<pre wrap=""><!---->maybe tip3p topology has settle but no exclusions. compare .itp files<br> <br></pre>
<blockquote type="cite">
<pre wrap="">I Think that they should be quite similar since the charges are not so <br>different.<br><br>PD:<br>If someone wants to have a look at this, I've attached the top and some <br>scripts I've used. (It will only take you 5 min to rerun)<br><br><br>Thanks in advance,<br><br>-- <br>Marcos Villarreal<br>Grupo de Biofisica<br>Departamento de Quimica Biologica - CIQUIBIC.<br>Universidad Nacional de Cordoba.<br>Cordoba. Argentina.<br><a class="moz-txt-link-freetext" href="http://www.fcq.unc.edu.ar/ciquibic">http://www.fcq.unc.edu.ar/ciquibic</a><br></pre>
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