[gmx-users] PMF calculation using pull code (constraint force method): constrained atom seems to be moving
nicklefan at gmail.com
Fri Apr 3 03:14:49 CEST 2009
I am performing a PMF calculation using the pull code. I selected one fixed
atom as a reference group and constrained another atom with respect to this
reference group so that their separation in the x- and z-directions remain
constant. After running the simulation, I visualized the trajectory and
found that the constrained atom dances around the expected position (it did
not drift away though).
Is this expected at all? I had thought that when I constrained the atom with
respect to the reference group, its position should remain precisely as
defined by the constraints.
I am using the NVT ensemble.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users