Hi, Amber users
I have the following input setup for restraintmask in protein minimization
step, I am wondering if there is any difference between having "!" after
the residue # or not having "!"
restraint_wt=100.0,
restraintmask=':1-300*!*.CA,C,N,O | :301*!*.H= ',
or
restraint_wt=100.0,
restraintmask=':1-300.CA,C,N,O | :301*!*.H= ', ( I dont have for backbone
setup but have for H setup)
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Received on Wed Aug 22 2018 - 18:30:02 PDT
