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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--
========================================
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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