Hi,
I was planning to use Thermodynamic integration to calculate solvation free
energy of a molecule in a solvent. I was following Justin Lemkul's online
tutorial.
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/01_theory.html
. I found that
a) a sd integrator is used in stead of usual md integrator ( Leap-Frog
integrator). I was wondering whether is it a specific recommendation for
thermodynamic integration to use stochastic integrator ?
b) I also found DispCorr = EnerPres was also used to Apply
long range dispersion corrections for Energy and Pressure . Is it also a
recommendation to use with thermodyanmic integration technique ?
Thanks
Jagannath
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