Difference between revisions of "MOE"
From Rizzo_Lab
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| + | The exact formatting presented above is important, otherwise the script will not work. Note the positioning of \ and ; exactly. If you have moe installed and for additional commands see "MOE Function Index" located at [file:///c:/moe/html/fcnindex.html]. | ||
Revision as of 10:10, 21 September 2010
MOE stands for Molecular Operating Environment. Apart from being a great visualization software, it can also used as a molecule builder and doing energy minimization.
A nice tutorial written by Thomas W. Shattuck in the Department of Chemistry at Colby College is here.
SVL Programming
SVL programming is best written as a tcsh script calling moebatch command-line as shown below. MM functions minimizes the molecule. pot_load assigns a forcefield.
##################################################### /opt/moe/bin/moebatch -exec "\ ReadTriposMOL2 '121P.lig.am1bcc.mol2'; \ pot_Load '/opt/moe/lib/mmff94x.ff' MM [ pot_charge:0, keep_chirality:'geometry' ]; WritePDB 'temp.pdb'; \ WriteMOE 'temp.moe'; \ WriteTriposMOL2 'temp.mol2'; \ Close []; " #####################################################
The exact formatting presented above is important, otherwise the script will not work. Note the positioning of \ and ; exactly. If you have moe installed and for additional commands see "MOE Function Index" located at [file:///c:/moe/html/fcnindex.html].
