Dear all,
I have question on mask portion of atoms which I would like to put restraint. I use the following syntax
:1,2 | :3-6.%ob,cb
Where I want to put restraint on molecules 1 and 2 and atoms with type ob and cb at molecules 3 to 6. But it seems that AMBER can not handle it in the input script.
I use ambmask to check it then with
ambmask -p prmtop -c inpcrd -prnlev 1 -out selected.pdb -find (:1,2 | :3-6@%ob,cb)
It comes out with
-bash: syntax error near unexpected token `(‘
However, when I use :1,2 or :3-6@%ob,cb individually, there was no problem. And parmed can also handle the combined one properly.
I will appreciate any suggestions.
Best wishes,
Andy
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Received on Fri Mar 15 2019 - 12:00:03 PDT
