[gmx-users] Using the md integrator for calculating free energy of solvation

Dan Gil dan.gil9973 at gmail.com
Mon Mar 27 03:40:23 CEST 2017


I am following Dr. Sander Pronk's and Dr. Justin Lemkul's tutorial on
calculating free energy of solvation. Is it possible and theoretically
sound to use the md integrator instead of the sd integrator for these

I have already done a considerable amount of work using md integration, and
I want to make sure that the free energy values I calculate are consistent
with my previous work.

If using the md integrator is not sound, is there an alternative way of
calculating solvation energy that will be consistent?

Best Regards,


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