[gmx-users] Reduced Units
Tomy van Batis
tomyvanbatis at gmail.com
Tue Feb 8 15:57:28 CET 2011
I would like to do coarse-grained simulations using reduced LJ units. As I
can see in the manual, this is possible, but I don't understand how...
I use the Gromos96 53a6 force field.
In the *ffG53a6nb.itp *the* σ* and *ε* are in *(nm*) and *(KJ/mol*)
Also in the *ffG53a6.atp* the *mas*s is in* gr/mol*. Finally in the
*ref_t* is in *(K)* and the *time_step* in *(ps)*
If I creat an atom A, and define *ε=σ=m=1*, how can I define that I want
these numbers to be in reduced units?
Also, how can I have reduced units in my *.mdp *file?
Kind Regards, Chrysostomos
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