RM1-BH

CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

Author(s): Feng Feng, Huan Wang, Wei-Hai Fang, Jian-Guo Yu
Publication year: AUG 2009
Journal / Book title: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

RM1_BH calculations can be very easily carried out in MOPAC2009 by using the keyword RM1 and passing the parameters in file RM1BH.rm1 via the keyword EXTERNAL, as follows:

1. Download, unzip, and copy the file RM1BH.rm1  to the same folder where your MOPAC input .mop file is;
2. In the first line of the input .mop file, use both keywords RM1 and EXTERNAL=RM1BH.rm1     

That is it! Your calculations will now be MOPAC2009 RM1_BH calculations.

Excerpt from the article:

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