[gmx-users] radial pmf
chris.neale at utoronto.ca
Wed Jan 24 00:38:57 CET 2007
Perhaps you could make it work using distance constraints (p116 of
manual-3.3) with constraint_direction = 0. 0. 0.
If you do get something running with either this or a modified version
of gromacs, I would be very interested to hear the details.
>i'd like to calculate the pmf as a function of the
>radial distance between 2 groups by umbrella sampling.
>it looks like this is not currently possible.
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