Correction of bad geometries

[carlesperez94]

We were wondering if peleffy can correct ligands with bad geometries but correct connectivity. This feature would be very useful for FragPELE simulations. I provide here a PDB example with an hydrogen atom in a bad position.

growing_result.txt

[carlesperez94]

I have run a minimization with PELE, getting OPLS2005 templates from the following input pdb structure:

I got this output:

So seems that we can correct geometries by applying PELE's minimization.