[gmx-users] Contribution of delta bonding energy in the delta free energy

Mark Abraham Mark.Abraham at anu.edu.au
Tue Aug 9 15:18:02 CEST 2011

On 9/08/2011 9:13 PM, afsaneh maleki wrote:
> Hi,
> I used thermodynamics integration method (TI) to obtain delta Gibbs 
> energy of the protein membrane. I want to separate contributions of 
> delta bonding and nonbonding energy in delta Gibbs energy.

So instead of using the sum of bonded and non-bonded energy (i.e. total 
PE), use them separately. Whether that will mean anything is up to you 
to demonstrate.


> Best wishes,
> Maleki,

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