[gmx-users] Pre-equilibrating the solvent before solvating the solute

D. Yousefi da.yousefi at gmail.com
Tue Dec 17 16:43:42 CET 2019


I want to perform an MD simulation at high-temperature, and I need to
pre-equilibrate water molecules at that temperature before solvating my
protein so that the solvent reaches the correct density. What is the
appropriate way of doing this? As the first step, should I define my box
with water molecules only and then equilibrate the system? If so, how can I
solvate my protein in this system?


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