Detailed description |
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http://openmm.org/tutorials/b2ar_membrane/
I am a total noob but perhaps line 9 should be:
" params = CharmParameterSet('par_all36_prot.rtf', 'top_all36_prot.prm', 'par_all36_lipid.rtf', 'top_all36_lipid.prm', 'toppar_water_ion.str') "
as opposed to:
params = CharmmPsfFile('par_all36_prot.rtf', 'top_all36_prot.prm', 'par_all36_lipid.rtf', 'top_all36_lipid.prm', 'toppar_water_ion.str')
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