[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 

Thank you for your time and assistance

Robert Fiske

More information about the gromacs.org_gmx-users mailing list