[gmx-users] Re:gmxdemo: peptide to real protein and boom

Berk Hess gmx3 at hotmail.com
Wed Feb 15 18:14:38 CET 2006

I solved the problem by generating a fatal error
when one or more atoms are not part of any temperature
coupling group.

This is only necessary for temperature coupling as
for all other groups in the mdp file nothing seems to
be done actively with the rest group.

I think that we now do not need the automatic copying
of the coupling values.


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