[gmx-users] how is dVpot/dlambda calculated

Justin A. Lemkul jalemkul at vt.edu
Fri Jul 1 20:37:36 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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