[gmx-developers] Define an new group

Erik Lindahl erik.lindahl at gmail.com
Fri Apr 10 13:01:59 CEST 2020

Hi Rebecca,

I have to confess it was a _long_ time since I looked into these parts of
the code, but you might be able to achieve this simply by defining a group,
giving it the initial velocity you want, and then using the
constant-acceleration functionality with the value 0.0 (since zero constant
acceleration means constant speed).

And if that fails, it should be possible to fix it without too much effort

Otherwise, the idea of the user groups is exactly that you should be able
to quickly implement a small routine where you do something to an arbitrary
group without having to redefine the input mdp options, create a new
(incompatible) TPR version, and also having to modify the enum lists.



On Fri, Apr 10, 2020 at 12:55 PM Rebecca Kleemann <
rkleeman at students.uni-mainz.de> wrote:

> 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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Erik Lindahl <erik.lindahl at dbb.su.se>
Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
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