> I just had a quick question: does anyone know if there is a command that can
> be used with a tleap script to relax a protein system? I know in xleap you
> can choose "relax selection," I just wasn't sure what the command would be
> for tleap.
I don't believe this is implemented for tleap.
Note that the relax cmd does not take into account non-bonded
interactions, so it can lead to atoms passing through each other.
So 'relax' is best used graphically when selecting a few atoms
at a time and watching what it does to correct if needed.
Best to use sander to energy minimize a whole protein.
Bill
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Received on Fri Jul 23 2010 - 10:00:11 PDT
