[AMBER] Multiple Harmonic Restraints

From: Li,Haoxi <hl2500.chem.ufl.edu>
Date: Tue, 23 Feb 2021 16:44:27 +0000

Dear Amber Users,

I was trying to apply different harmonic restraints on different residues by using GROUP specification at the end of the input file, but it was not very clear to me on how to select non-hydrogen heavy atoms with the filters. Is there an easy way to do this with GROUP specification? Or instead, can I use different amber masks (like restraintmask=':1-30,90-100&!.H=‘, ‘:120-130&!.H=‘ restraint_wt=5.0, 10.0) for different restraints values? Thank you!

Best wishes,
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Received on Tue Feb 23 2021 - 09:00:02 PST
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