I was trying to get the OPLS-AA parameters for an organic molecule, actonitrile (CH3CN), from LigParGen using PDB as well as smiles code ("CC#N") .
In case of PDB I found the error: " Found residue ligand N".
In case of smles code, I encountered the error, "Sorry, an error has been detected in your input data (file, smile or selected charge): export BOSSdir=/var/www/html/ligpargen/apps/boss-4.9;/var/www/html/ligpargen/apps/anaconda2/bin/python2.7 /var/www/html/ligpargen/apps/ligpargenCode/Converter.py -s 'CC#N' -r UNK -o 0 -c 0 > /tmp/errorServer.log Problem found in the file format. Please, check the input file. In case you are not able to find the error we suggests to use the SMILE code".
Please suggest me so that I can get the OPLS_AA parameters for acetonitrile with 1.14*CM1A-LBCC charge model.
For some reason (which I don't know), LigParGen or PolyParGen are not able to generate OPLS-AA force field parameters for acetonitrile; however, PolyParGen successfully generates Amber force field parameters for that.
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