Dear sirs.
I don't know if anyone asked this before, but at least when I search for it
in the archives I did not found anything related.
I want to do a minimization using restrainmask, and for making things more
simple, I included C?. According to manual of AMberTools 13 the ? can
substitute any character, but only a single one. When I run the
minimization it was aborted and the error seems to be in using ?. I check
back the manual, and there says that * or = can be use instead 0 1 or more
characters, and ? only for 1. I also looked at AMBER 12 manual, and there I
found in the section of program ambermask that * or = can be used as
previously indicated. I tried using ambermask program and when using * or ?
(as C* or C?) I had and error because it not recognises those characters.
With C= works fine.
Eventually I solved my problem by writing
C,CA,CB,CD,CG,CG,CZ,C1,C2,C3,C4,C5,C6,C7 instead of C? (C= does not suit me
because I want atoms CD1 CD2, etc to be minimized). It works and as I am
not near the 256 limit characters is OK. I want to know if using ? is
possible, or if there is an alternative.
Thanks for your kind attention
Enjoy your weekend
Emilio Lence
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Received on Sat Dec 06 2014 - 12:00:02 PST
