[gmx-users] query on Free energy perturbation
msanku65 at yahoo.com
Sat Jul 30 20:29:24 CEST 2011
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
. 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 ?
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