When the single crystals of complex are not formed, how we can obtain cartesian coordinates for Gaussian calculations? We want to predict kind of interaction or coordination of manganese to amino acids.
Hi Mahtab,
Try molSimplify, but I've not done it yet ...
http://hjkgrp.mit.edu/content/molsimplify-introduction
http://hjkgrp.mit.edu/content/installing-molsimplify
http://hjkgrp.mit.edu/Tutorials
Hi Yoshinobu many thanks for your guidance@Yoshinobu Ishikawa
you should use Heyperchem first for deign
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If so where can I find it?
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