Is it possible to transfer heat from one group to another using simulated aneeling technique in the Gromacs software? I would like to transfer heat from a gold nanoparticle (group 1 from 310 to 350 K) into a dppc bilayer (group 2) that is at 310 K. How can I do it using a NPT ensemble in a molecular dynamics?
Ranylson Marcello Leal Savedra
Dear Andre Silva Pimentel , This technique allows you to evaluate the variation of free energy from a mechanical event in GROMACS, eg. the adsorption of Ag-nanoparticles on the membrane. I really wouldn't be able to inform you about heat transfer without the event.
Using gmx energy, you can calculate Delta H from the mechanism by Hess's Law.
http://manual.gromacs.org/documentation/current/onlinehelp/gmx-energy.html
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