[gmx-users] how is dVpot/dlambda calculated

[Justin A. Lemkul]

Dennis Sprous, PhD wrote:
> Could someone forward the citation of how dVpot/dlambda is calculated 
> for a free energy run.
> 
> I am specifically interested in knowing if it is an analytic or numeric 
> based calculation.
> 

The equations relevant to free energy calculations are discussed in the manual, 
section 4.5.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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