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USPEX

MOL precheck

The webpage is to precheck USPEX MOL_1 files.

Users are always recommended to check the MOL_* file before running USPEX (310/311) calculation.
It checks the following items:

(1) The number of atoms and columns must be consistent;
(2) The topological table must be logical. For the i-th atom, the values must be between 0 and i;
(3) Zmatrix information is calculated according to the topological table. Please DO CHECK the bond lengths and angles and make sure they are defined by a 'real covalent bond';
(4) If you study flexible molecules, you need to modify the last column manually.
If you meet any problem, please send the input to Qiang Zhu.

Example: MOL_1

Authors: Qiang Zhu (main code), Maksim Rakitin (web interface)
MOL_1 file




Last updated: 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)