[gmx-users] MoleculeType not found
r.k.badhan at stud.man.ac.uk
Thu Sep 11 14:35:01 CEST 2003
Just a quick question, hope someone can help.
I've worked my way through the spider toxin tutorial by Dr Kerrigan,
and am starting MD on my own system.
I've setup the water box and, added a Cl to balance out the +1
charge, run the energy minimisation and am at the position
restrained MD stage and when I initiate grompp i get the error
Fatal errol: moleculetype Cl not found
I found one reference to this in the lists which said to remove the Cl
entry from ions.itp and save it as a separate file and link this to the
TOP file (include...).
When I do this, I get another error message saying
Fatal error: Protein contains no atoms.
Hope someone can help
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