[gmx-users] limitations in the umbrella sampling
choesh at umich.edu
Tue Mar 6 23:33:38 CET 2007
In the manual, it says :
If a group contains part of a molecule of which the bondlengths are
constrained, the results may be unreliable.
I'm a little confused.
Let's think of the following two cases (A: the reference group, B: a
group which will be pulled) :
1) A(partially constrained) + B (no constraints)
2) A(no constraints) + B(partially constrained)
Does it mean that both pmf calculations are not reliable ? Should I use
the free energy code for both cases ?
Any comments would be appreciated.
More information about the gromacs.org_gmx-users