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

Jennifer Rendell rendell at cs.mun.ca
Tue May 15 13:29:42 CEST 2007

Dear gromacs developers and users,

I sent a message several weeks ago and have had no response. I am unsure 
if this means it is a silly question or that no-one had an answer or just 
that no-one got around to replying. It is with great trepidation I send 
this again! ;-)

1. 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 (gromacs 3.3). Can
    someone explain why? I did search through the web site, but found
    nothing. In particular, I looked at:

    Revision History: nothing listed for emtol.

    Updates: including "Changes from 3.2 to 3.3 (under construction)" page,
    no reference to emtol.

2. I understood the energy minimisation was 'good enough' when it ran
    successfully down to 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

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