<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>Hi,</div><div> 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.</div><div><span><a target="_blank" href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/01_theory.html">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/01_theory.html</a></span></div><div> </div><div>. I found that </div><div> 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 ?</div><div> b) I also found <span class="Apple-style-span" style="font-family:
monospace; white-space: pre-wrap; font-size: medium; ">DispCorr = EnerPres was also used to </span><span class="Apple-style-span" style="font-family: monospace; white-space: pre-wrap; font-size: medium; ">Apply long range dispersion corrections for Energy and Pressure . Is it also a recommendation to use with thermodyanmic integration technique ?</span></div><div><span class="Apple-style-span" style="font-family: monospace; white-space: pre-wrap; font-size: medium; ">Thanks</span></div><div><span class="Apple-style-span" style="font-family: monospace; white-space: pre-wrap; font-size: medium; ">Jagannath</span></div><div style="position:fixed"></div>
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