Small non-criticical issue - the xml files with the energy breakdown for each pose has a typo:
<seed>1755965575 3972271</seed>
<ls_method>ad</ls_method>
<autostop>yes</autostop>
<heuristics>yes</heuristics>
<run_requested>20</run_requested>
<runs>
<run id="19">
<free_NRG_binding> -8.20</free_NRG_binding>
<final_intermol_NRG> -9.39</final_intermol_NRG>
<internal_ligand_NRG>-1.32</internal_ligand_NRG>
<torsonial_free_NRG> 1.19</torsonial_free_NRG>
<tran0>19.782858 17.540568 14.930341</tran0>
<axisangle0>-0.44738884 -0.64072664 -0.62394919 217.949799</axisangle0>
<ndihe>4</ndihe>
<dihe0>65.334602 141.729065 321.459259 89.834305
</dihe0>
</run>
'torsonial" instead of "torsional"
Small non-criticical issue - the xml files with the energy breakdown for each pose has a typo:
'torsonial" instead of "torsional"