[gmx-users] Working with Reduced Units
lumngwegia at gmail.com
Thu Feb 11 18:49:42 CET 2010
Please, can someone shed more light on how to set up reduced units in
an .mdp file? I have tried to this but it does not work. I set epsilon,
sigma and mass to 1 in my force field file as stated in section 2.3 of the
manual. I multiplied 300K temperature by 0.00831451 and divided by epsilon
to get a temperature in reduced units with value 2.5. I also calculated the
pressure of 1bar in reduced units as shown on Table 2.4 of the manual to get
a value of 0.0431 and included all of these in the .mdp file but this did
not work for me in the mdrun.
Is this the right way to set up reduced units in gromacs? Please, help
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