25 Mar
2014
25 Mar
'14
6:55 p.m.
On 3/25/14, 6:47 PM, Barak Raveh wrote: > Does anybody know of an existing implementation of a harmonic restraint > on rotational degrees of freedom?
Sure, this is essentially how an angle restraint works in the CHARMM forcefield, for example.
> Namely, I have two reference frame of two particles p1 and p2. For > simplicity, assume xyz(p1) = xyz(p2). I would like to add a harmonic > restraint over the delta in their reference frame, for some definition > of that delta.
You just need to encode that delta (e.g. as a PairScore) then plug it into the existing framework. For example, see core::AngleTripletScore.
Ben
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"It is a capital mistake to theorize before one has data."
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