[gmx-users] Grompp error

[Anurag Dobhal]

Dear Gromacs users

I am solvating my molecule ( a ploymer chain, having 78 atoms) in Propan-2-one
[ molecules] = acetone. I have already updated  [ molecules ] section in
the topology file (topol.top) after the solvation step.

after the sucessful energy minimization step, while runing grompp I am
geting an error,

" Excluding 3 bonded neighbours molecule type 'Other'
turning all bonds into constraints...
Excluding 3 bonded neighbours molecule type 'acetone'
turning all bonds into constraints...
Setting gen_seed to 3080450167
Velocities were taken from a Maxwell distribution at 300 K
Removing all charge groups because cutoff-scheme=Verlet

Fatal error:
Atom 79 in multiple T-Coupling groups (1 and 2) "

The error means that T-coupling is treating both the polymer (other) and
solvent (acetone) as other molecules.
How can I rectify the error ?


*Anurag Dobhal*
*Graduate Student (Bioprocess Technology)*
*Institute of Chemical Technology, Mumbai*

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