Molecular dynamics for interpolation?
userisra at mts.ucs.ualberta.ca
Wed Nov 27 17:17:48 EST 1991
I am trying to make a video of a protein unfolding. What I have to
work from is "snapshot" coordinate sets ("artist's conceptions") of the
protein in various stages of unfolding. I would like to interpolate
between these snapshots in a biochemically realistic fashion. (Previously
I tried interpolating "naively" with splines, but the motion was not
Therefore I have been doing molecular dynamics with Axel Br"unger's
X-PLOR package. I can get from one snapshot to the next all right,
but I can't get there in a smooth fashion. The RMS shift between one
output frame and the next varies wildly; it depends generally on the
harmonic term, but it's too erratic for me to control it.
Can anyone point me to alternative software -- a molecular dynamics
package with which I *could* restrain the RMS shift?
Any suggestions would be appreciated.
I have heard the Wobble! userisra at mts.ucs.ualberta.ca
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