[gmx-users] How do I calculate the difference between two energy values?

minky son 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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