Thank you David,<br><br>Olga<br><br><div class="gmail_quote">2011/1/25 David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">On 2011-01-25 16.01, Olga Ivchenko wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear David,<br>
<br>
I mean a dipole moment between a particle atom in a ligand and a<br>
particular atom in water molecule. G_dipoles works for molecules, as I<br>
understood, not for atoms.<br>
</blockquote>
<br></div>
You can measure the distance between them, the dipole moment will be ill-defined unless the two atoms together have a zero charge.<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im">
<br>
best,<br>
Olga<br>
<br>
<br>
2011/1/25 David van der Spoel <<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a><br></div>
<mailto:<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>>><div class="im"><br>
<br>
On 2011-01-25 14.51, Olga Ivchenko wrote:<br>
<br>
Dear gromacs users,<br>
<br>
I would like to ask if there is a possibility in gromacs to<br>
calculate<br>
dipole moment between two atoms. For example one from water and<br>
another<br>
one from ligand.<br>
<br>
<br>
best,<br>
Olga<br>
<br>
If you mean the combined dipole moment of a particular water and a<br>
ligand then you can do it with g_dipoles and an index file.<br>
<br>
<br>
--<br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br></div>
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</div></blockquote><div><div></div><div class="h5">
<br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
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