I'm trying to study the effects of desiccation on some proteins, could someone tell what solvent or what simulation conditions I should set up to simulate a desiccation environment on GROMACS.
Run a set of MD simulations differing in water content defined with "-maxsol" keyword of "gmx solvate" command:
https://manual.gromacs.org/documentation/2018/onlinehelp/gmx-solvate.html
Martin Klvana Hi, won't reducing the concentration of water be a better option? Since drying out involves loss of water and increase in concentration of other solutes or solvents and with maxsol we are only reducing the number of water molecules which might create voids?
Jordan Fernandes, i see no problem with creating voids: an extreme scenario is no solvent at all: a vacuum.
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