[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?

Sotirios Dionysios I. Papadatos si.papadatos at edu.cut.ac.cy
Mon Mar 9 17:00:49 CET 2020


In most cases this means that the exact same line is given more than once. I would start from there.
________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Adarsh V. K. <adarsh_p130085bt at nitc.ac.in>
Sent: Monday, March 9, 2020 1:26 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
Subject: [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?

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 using " 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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