From: Subha K <sub...@gm...> - 2016-10-18 17:57:14
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Hi There, I am trying to calculate the rmsd of all ligands loaded in the pymol with reference to a reference ligand using a script. My current script looks like this, myobjects = cmd.get_object_list() print myobjects cmd.select('sele', "F60_target_14 and resn UNK") cmd.create('obj01', 'sele') for i in myobjects: i = i.strip() cmd.sele('sele', i +'and resn UNK') cmd.create ('obj02', 'sele') cmd.rms_cur ('obj02', 'obj01') cmd.delete ('obj02') obj01 will be my reference and I want to use rms_cur to all objects loaded. The problems here are, (1) My obj02 selection part is not working properly. I know I am not calling the myobject list in the correct way. Could somebody help me fix this? (2) I want to write the rmsd values to a file. How can I do it? Thanks for the help. Regards, Subha |