Dear Amber users,
I can use the command qmmask=': residue number1, residue number2, ...' to specify the quantum region of a system, where the residue number is obtained from the term "FLAG RESIDUE_LABEL" of the prmtop file. Is it right?
For example, I have built a system which consists of 10 DNA base-pairs, counterions, and solvent. If the 10 DNA base-pairs are treated quantum mechanically, I should use the command qmmask=':1-20'. Is it right?
Thanks.
Aimin
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Received on Wed Aug 17 2011 - 10:30:03 PDT
