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[abinit-forum] how to fix bond,angle,tortional angle?

From: Maryam jamali <mar_jamali@yahoo.com>
To: forum@abinit.org
Subject: [abinit-forum] how to fix bond,angle,tortional angle?
Date: Sun, 6 Jul 2008 01:27:24 -0700 (PDT)
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Dear all,

I want to relax (optimize) my molecule and fix some angle, bond and torsional angle during relaxation. But I do not know which input variable(s) must be used for these constraints? I saw the nconeq, natcon, iatcon and wtatcon variables and I think these variables make atom fix in a certain plane.

Thank you in advance.

[abinit-forum] how to fix bond,angle,tortional angle?, Maryam jamali, 07/06/2008
- Re: [abinit-forum] how to fix bond,angle,tortional angle?, Anglade Pierre-Matthieu, 07/07/2008