David van der Spoel
spoel at xray.bmc.uu.se
Sat Aug 7 16:50:52 CEST 2010
On 2010-08-07 15.22, pojeda at icp.uni-stuttgart.de wrote:
> 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?
That is correct.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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