Dear all
I'm doing qm/mm calculations using sander and ORCA.
I would like to repeat calculations with the same structures but changing
one atom of the bound small molecole from H to F and the to Br.
This atom is in the QM zone.
Is it a simple way to do this without saving a pdb, preparing a new
molecule library and saving a new prmtop file.
I had a look to parmed but I think this is not possible with this script.
thanks in advance for your help
Jacopo
Jacopo
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Received on Wed Aug 31 2016 - 08:30:02 PDT
