[gmx-users] error:multiple T-coupling groups

vema aparna vemaparna at rediffmail.com
Sun Jan 16 15:17:19 CET 2005


I just want to run the MD run of a protein without deleting the crystallographic water. When i go for MD run with positional restraint, I see an error message during preprocessing the minimised protein using grompp as:

Fatal error:Atom 2015 in multple T-coupling groups(14 and 2)

Where the atom 2015 corresponds to the last atom of the ligand. 

Can anyone suggest me how can I fix this error.

Thanking you,



Vema Aparna
Prof. G. R. Desiraju's Group,
School of Chemistry
University of Hyderabad
Hyderabad - 500 046
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