Thanks so much for your nice explaination, Mark. <br>-Xianghong Qi<br><br><div class="gmail_quote">On Wed, Nov 19, 2008 at 6:01 AM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
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xianghong qi wrote:<br>
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Hi, Mark:<div><br>
I put the energygrps = Methane1 Methane2 into mdp file.<br>
grompp gives one warning:<br>
WARNING 1 [file conf.top, line 47]:<br>
Can not exclude the lattice Coulomb energy between energy groups<br>
then grompp terminated. Could you give me a hint about his problem? Thanks.<br>
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<br>
You are using an Ewald method for your electrostatic model (which incorporates this so-called lattice sum) and that doesn't work with exclusions.<div><div></div><div><br>
<br>
Mark<br>
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