[gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4?

Adarsh V. K. adarsh_p130085bt at nitc.ac.in
Mon Mar 9 06:40:34 CET 2020


Dear all,

How to solve this error ?
gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr -maxwarn 1

The command returns following errors while suing ions.mdp
-----------------------------------------------------
NOTE 1 [file ions.mdp]
ERROR 1 [file lig.prm, line 49]:
  Encountered a second block of parameters for dihedral type 9 for the same
  atoms, with either different parameters and/or the first block has
  multiple lines. This is not supported.
-----------------------------------------------------
Can I use the the mdp files used in Gromacs 5.1.4?
em.mdp followed by em_real.mdp?


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