[gmx-users] Hi

pojeda at icp.uni-stuttgart.de pojeda at icp.uni-stuttgart.de
Sat Aug 7 15:22:30 CEST 2010


I am starting with GROMACS. About the units in GROMACS,
I read in the manual that one can use the reduced units
for lennard-jones systems. It means that if I want to use
reduce units I just write the values of all the parameters
(distance, mass, charge ...) in reduced units for all
files (.mdp, .gro , .top) and all will be right? After
making the appropiate conversion for the temperature:

1 reduced unit of temperature = 120.271

Or should I need to specify in some place that I am using
reduced units?


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