AMBER Archive (2009)

Subject: Re: [AMBER] problem in QM/MM input file

From: Tom Joseph (ttjoseph_at_gmail.com)
Date: Tue Sep 08 2009 - 07:37:56 CDT

2009/9/7 gaurav panwar <gauravniperpi_at_gmail.com>:
> my pdb is like this. Then how should i specify atoms for QM calculations. I
> want ligand atoms(M_G { 1to 46 } ) and two amino acid residues to be
> included in QM region in QM/MM simulation.

The qmmask keyword in the &qmmm namelist does this. This is described
in the manual, which you should read, because there are more decisions
about your simulation that you need to make. In the AMBER 10 manual,
see section 3.5.

--Tom

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