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Tutorial-l Mailing List

From: Nandhini Sokkalingam (at5629_at_wayne.edu)
Date: Thu Dec 18 2008 - 16:08:54 CST

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I am trying to mutate an aromatic compound to another one. The charges on the atomic sites for the initial and the target molecule are different while some of the sites have similar vdw parameters. can i fix the positions of the specific atoms with similar vdw parameters to account for only electrostatic perturbation and not for the non-bonded perturbation like in the charging of the naked ion tutorial.

Thanks
Nandhini
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