[AMBER] The right character for logical AND in mask definition in MMPBSA ?

From: Marek Maly <marek.maly.ujep.cz>
Date: Tue, 13 Dec 2016 18:40:59 +0100

Hello,

I used this general setting including definitions of
ligand/receptor mask.

-----------------------------------------
MMPBSA.py input file for running GB
&general
    interval=1,startframe=1
    keep_files=1, debug_printlevel=2
    ligand_mask=':641-722 | :1363-1444 '
    receptor_mask=:723-1362
/
--------------------------------------

Unfortunately I obtained error:

"MaskError: Illegal binary operation"

Probably this refers to my ligand mask definition
where operator "|" is used as logical AND to connect two groups
of residues. This operator "|" works perfectly for example
with pmemd, but in MMPBSA seems does not work.

I also tried "&" but obtained the same error,
so please which is the right character for logical AND
in mask definition in MMPBSA ?

   Thank you in advance,

     Best wishes,

        Marek 





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Received on Tue Dec 13 2016 - 10:00:02 PST
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