I am facing a problem running QMMM calculation using gromacs-2021.1-qmmm (cp2k). It is showing Aborted (core dumped) in QM production run through gromacs. Kindly, help.
Hi, could you give an additional inforamtion:
- Which version are you using (from where it was downloaded?)
- Could you give full output of gromacs (with error) and mdp file, used to setup simulation?
- cmake command, that you used to configure this version