[gmx-users] multiple T-Coupling groups

[Justin A. Lemkul]

simon sangma wrote:

> -------------------------------------------------------
> Program grompp, VERSION 4.0.4
> Source code file: readir.c, line: 1058
> 
> Fatal error:
> Atom 1 in multiple T-Coupling groups (1 and 2)
> -------------------------------------------------------

The error message is quite clear; it even tells you which atom is problematic. 
Without seeing the .mdp and .ndx files, there's not much more anyone can do to help.

-Justin

> 
> "Wild Pointers Couldn't Drag Me Away" (K.A. Feenstra)
> 
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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