On Wed, Aug 22, 2018, Lod King wrote:
>
> 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= ',
These look like illformed masks. The "!" ("not") character should come
in front of a mask. It's not clear what you are trying to achieve. If
you want to restrain the non-hydrogen atoms of residue 301, you would
use something like this:
:301 & !.H=
in words: atoms chosen must be in residue 301 *and* must not be
hydrogens.
I'm not sure what you would get with your original mask, assuming it
doesn't give a parsing error. You can use the ambmask program to play
with various types of mask strings, seeing exactly which atoms are
selected. Experiment with this until you get what you want.
....dac
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Received on Thu Aug 23 2018 - 05:30:06 PDT
