[gmx-users] [ angle_restraints_z ]

[Terry Nelson]

Hi all,

There are atoms (a1 and a2) in my small molecule coordinate file  that have
the same z component:
a1: atom#22 (x1,y1,60.231)
a2: atom#45 (x2,y2,60.231)If I use these lines only

Therefore the vector a1-a2 makes theta=90o with the z-axis.  in my previous
MD runs the a1-a2 were flexible (theta was observed in the range of 30-120
degrees).
To restrain a1-a2 at this orientation throughout my MD calculations I
included these lines to my starting topology:

; Restrain the molecules wrt z-axis...
[ angle_restraints_z ]
; #1 #2  type    theta0(degrees)  k_c(kJ mpl^(-1))  multiplicity
22  45     1       90     1000    1

Would someone comment on:
- Is this is all I need to do to restrain a1-12 wrt z-axis?
- Are the above parameters (theta/K/multiplicity) reasonable/correct?
- with this I should expect a1 and a2 stay in xy-plane (with their z
component equal at each frame) during minimization, equilibration and
production?

Thanks.

-- 
Cheers,
Terry
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