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

[Mark Abraham]

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.

Mark

> Best wishes,
>
> Maleki,
>
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110809/3a1eb96c/attachment.html>