CCL:G: modredundant with molecular mechanics
- From: Irena Efremenko <irena.efremenko()weizmann.ac.il>
- Subject: CCL:G: modredundant with molecular mechanics
- Date: Mon, 20 Mar 2006 15:02:25 +0200
Sent to CCL by: Irena Efremenko [irena.efremenko/./weizmann.ac.il]
Dear CCLers,
Does somebody here know how to force Gaussian03 to read modredundant
section in molecular mechanics optimization. I want to perform relaxed
PES scan for large (~600 atoms) system in redundant coordinates.
Thanks in advance,
Irena Efremenko
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Dr. Irena Efremenko
Dept. of Organic Chemistry
Weizmann Institute of Science
76100 Rehovot, Israel
Phone: +972 8 9343680
FAX: +972 8 9344142
Email: irena.efremenko|,|weizmann.ac.il
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