[gmx-users] query on Free energy perturbation

Sanku M 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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