You cannot overcome it, unless you rewrite the code. IIRC, the TPI(C) code only accepts molecules for insertion in the same charge group, as it is stated in the error.<div><br></div><div>Best,</div><div>Joćo<br><br><div class="gmail_quote">
On Fri, Mar 9, 2012 at 11:05 PM, Tina Wang <span dir="ltr"><<a href="mailto:ttwang@princeton.edu">ttwang@princeton.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I'm encountering a problem in implementing particle insertion of carbon dioxide in a nanoparticle system. I'm using tabulated potentials, in which I constructed two separate tables (one for nanoparticle-carbon potentials and one for nanoparticle-oxygen potentials). The groomp command required the carbon and oxygen to be in two different charge groups. However, the submission of the test produced an error that read: "atoms in the molecule to be inserted cannot belong to multiple charge groups. Put them in the same charge group." I don't know how to overcome this contradiction. Any ideas?<div>
<br></div><div>Thanks!</div>
<br>--<br>
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PhD Student<br>Protein Modelling Group<br>ITQB-UNL, Oeiras, Portugal<br>Tel:+351-214469613<br>
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