Dear all,
when using implicit solvent models, the sa_surface_tension parameter is
set to 2.092 kJ/mol/nm2 by default.
However in Gromacs benchmarks with dihydrofolate reductase this
parameter is set to 2.25936.
Can someone please explain this parameter and in how far this would
change
Hi!
This is unfortunately a bit confusing, but prior to the release of 4.5.2
gromacs did not use the value of
the sa_surface_tension that was specified in the mdp-file. It was always set to
2.092, and then hardcode to take a certain
value (other than 2.092) depending on the GB-model.
2.25936
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