You shouldn't need to do a convoluted dihedral. Instead, ptraj has the "angle" keyword for measuring angles, and NMR restraints on angles can be enforced with:
restraint='angle(atom1,atom2,atom3)'
inside the &rst namelist.
Matt Seetin
University of Rochester Medical Center
-----Original Message-----
From: amber-bounces.ambermd.org on behalf of E.M.
Sent: Wed 8/19/2009 3:27 PM
To: AMBER Mailing List
Subject: [AMBER] angle with ptraj
Greetings.
I was wondering how to implement a 3 point angle restraint, the manual
discusses how to do dihedral angles (4 atom angle),
but I do not know how to just do, or measure an A-B-C angle.......Is
this achieved doing an A-A-B-C, or an A-B-B-C dihedral?
Regards
eduardo
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Received on Wed Aug 19 2009 - 23:33:57 PDT
