On Fri, Feb 14, 2014, Jorgen Simonsen wrote:
> Thanks you very much - I have been looking at chapter 6 for quite a while
> and earlier post but I am still quite puzzled how to make an angle
> restraint between three atoms?
> There are some very nice examples on distance and torsion/dihedral angles
> but I have not been able to find one for an angle between three atoms
> (A-B-C) - where would I find that?
Please see section 6.1 ("Distance, angle and torsional restraints"), and in
particular look at the iat description in section 6.1.1. If iat(4)=0
you get an angle constraint.
Set r1 -> r4 and rk2 and rk3 as you would for a distance term, except these
now refer to the minimum values and force constants for the angle.
There are some examples of angle restraints here:
$AMBERHOME/test/rdc/RST.allang
...good luck....dac
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Received on Sat Feb 15 2014 - 08:00:02 PST
