AMBER Archive (2009)

Subject: RE: [AMBER] angle with ptraj

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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_at_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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