[AMBER] Natural Language Angle Restraint

From: Kevin Olsson <olssonks.gmail.com>
Date: Mon, 27 Jun 2011 13:50:15 -0700


I am trying to retrain the angle between two planes defined by 4 atoms each.
It seems like using the natural language restraint might be the easiest way
to impose this. My first question is how to you define the restraint value?
Say I have 8 atoms, atom numbers 1-8 and the two planes are formed from
atoms 1-4 and 5-8, so in the natural language I would say:

restraint = "angle( plane(1,2,3,4) plane(5,6,7,8) )"

but where do I specify the value I want the angle to be restrained to?

And my second question is would I define this restraint in the &rst
namespace like,

  ixpk = 0, nxpk = 0, iat = 0,
  restraint = "angle( plane(1,2,3,4) plane(5,6,7,8) )"


Thank you

Kevin Olsson
AMBER mailing list
Received on Mon Jun 27 2011 - 14:00:06 PDT
Custom Search