[gmx-users] Force constant for umbrella sampling potential

mircial at sjtu.edu.cn mircial at sjtu.edu.cn
Tue Sep 1 07:19:32 CEST 2009

Hello everyone,

I would like to know does the harmonic biasing potential for running
umbrella sampling in gromacs have a 0.5 in front or is the 0.5 term
incorporated into the force constant value that we specify?
On other words is the potential V=0.5*k(x-xo)^2 or V=k(x-xo)^2.

I am using Grossfield¹s WHAM
algorithm and it assumes that the biasing potential used has a 0.5 in front,
but I know for example CHARMM does not include the 0.5 and I just need to
know if this is also the case with gromacs

  Thank you in advance.

R-X  Gu

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