Bob Johnson wrote:
Hello everyone,
Is there any way to use radial distance restraints? For example, my system is
cylindrically symmetric (it's a carbon nanotube) and I would like to restrain
molecules to a certain distance away from the nanotube axis. Obviously, I don't
care if they the slide along the z-axis or change their orientation with respect
to the nanotube surface. That is why only radial constraints (sqrt(x^2 + y^2) =
constant) will work. Any way to do this?
Thanks,
Bob Johnson
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you can have position restraints in x and y but not in z direction, this
will always yield a force obviously. maybe we should implement a
position restraint with a flat bottom as well (as in distance restraint
potential).
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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