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Topic: Gaussian: How do you keep bond lengths constant?  (Read 2132 times)

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Offline smithm34

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Gaussian: How do you keep bond lengths constant?
« on: April 02, 2014, 07:35:59 PM »
I need to optimize the amino acid Valine in the Zwitterion form. The problem is one of the hydrogens on the nitrogen stretches all the way over to the oxygen.

How do I prevent Gaussian from changes the bond length of the 3 hydrogens on nitrogen?

I think I need to use opt=Z-matrix, but I am unsure how to set it up.

Anyone's help would be greatly appreciated!

Offline blaisem

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Re: Gaussian: How do you keep bond lengths constant?
« Reply #1 on: April 15, 2014, 08:55:09 AM »
http://www.gaussian.com/g_tech/g_ur/k_geom.htm

It looks like you just type an F (for freeze) after your coordinates on the same line.

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