[gmx-users] Error using grompp - atomtype not found

Sotirios Dionysios I. Papadatos si.papadatos at edu.cut.ac.cy
Mon May 25 17:08:38 CEST 2015


I have made a molecule.itp, which is what I want to run MD calculations on. Meaning I couldn't produce it with pdb2gmx but I rather made a .top with vi editor.

When I try to use grompp it says atomtype opls_XXXX not found.

I have added all the needed atoms in atomtypes.atp of the ff I want to use. I should also mention that I used an existing atom in atomtypes and then the ones I added. Also I used grep to see if I made any spelling mistakes.

How should I proceed?



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