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Calculate energy of a specific, fixed conformer
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Aiden

Joined: 11 Oct 2013
Posts: 17

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Link to postPosted: Wed Jan 28, 2015 10:39 pmPost subject: Calculate energy of a specific, fixed conformer Reply with quote

Hello,

Is it possible to use cxcalc and the conformer plugin to calculate the energy of a specific, fixed conformer? I have the molecule posed as I want it, and I want no optimization. I know I could do this with molecular dynamics, but if I can do it with the conformer plugin that would be great!

László
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Joined: 14 Jan 2011
Posts: 78

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Link to postPosted: Thu Jan 29, 2015 10:39 amPost subject: Reply with quote

Hi,

Yes, it is possible.
You can calculate Dreiding and MMFF energies with cxcalc.

BR,
Laszlo 

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