[gmx-developers] Define an new group

Rebecca Kleemann rkleeman at students.uni-mainz.de
Fri Apr 10 12:55:43 CEST 2020


Hi,

I want to add a group to set atoms to a constant velocity.

    enum
    {
         egcTC,    egcENER,   egcACC, egcFREEZE,
         egcUser1, egcUser2,  egcVCM, egcCompressedX,
         egcORFIT, egcQMMM,
         egcNR
    };

    const char *gtypes[egcNR+1] = {
         "T-Coupling", "Energy Mon.", "Acceleration", "Freeze",
         "User1", "User2", "VCM", "Compressed X", "Or. Res. Fit",
    "QMMM", nullptr
    };

Are "User1" and "User2" meant to be used like that and can they be 
renamed or should I add a new group and increase the number of groups?

Greetings,

Rebecca

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