[gmx-users] new default value for emtol with gromacs 3.3

Jennifer Rendell rendell at cs.mun.ca
Thu Apr 26 17:16:09 CEST 2007

Dear fellow gromacs users,

I notice that the default value for emtol has changed from 100.0 kJ/mol/nm 
gromacs 3.2 and earlier, to 10.0 kJ/mol/nm. Can someone explain why? I did 
search through the revision history, and bug reports, but found nothing.

I understood the energy minimisation was 'good enough' when it ran 
successfully for emtol = 100. Is it now recommended that we go down to 
emtol = 10?

Sincerely, Jennifer

Jennifer Rendell				709-737-6733
Department of Biochemistry
Memorial University of Newfoundland
St. John's, Newfoundland

More information about the gromacs.org_gmx-users mailing list