[gmx-users] Fatal error: 126 atoms are not part of any of the T-Coupling groups
Mark.Abraham at anu.edu.au
Wed Apr 18 12:14:07 CEST 2007
Joern Lenz wrote:
> dear users,
> i am simulating a complex of DNA and protein.
> also i looked through the mailing list I did not find any solution to my
If you searched for advice about T-coupling groups you will have seen
the strongly-worded advice not to use more than two or three, and
definitely not multiple small geometrically-isolated groups.
Probably you should use make_ndx on the correct structure file and make
(say) a solvent+ions group and a solutes group and T-couple those.
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