[gmx-users] How do I calculate the difference between two energy values?
minky0710 at gmail.com
Tue Aug 25 13:43:49 CEST 2015
Dear GROMACS users,
I have been studying free energy calculation in Justin tutorial.
I performed VDW decoupling and coulomb decoupling simulations separately.
I obtained the free energy values for each simulation using gmx bar.
coulomb decoupling simulation = 60.88 +/- 0.23 kJ/mol
VDW decoupling simulation= -9.48 +/- 1.31 kJ/mol
So, I want to calculate the sum of the two energy values,
specially the second term (51.4 +/- ???).
Please give me any advice to solve this.
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