[gmx-users] Energy profile with umbrella sampling
Robert fiske
rfiske_ at hotmail.com
Mon Jul 10 20:15:49 CEST 2006
We are using umbrella sampling to observe a hydrogen transfer. And would
like to analyze our results by graphing the energy against the reaction
coordinates, in order to see the energy profile for the transition state.
Does the force constant from the umbrella sampling affect the output of
g_energy? Are there any special steps that should be taken in order to do
this?
Thank you for your time and assistance
Robert Fiske
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