[gmx-users] gromacs error

Smith, Micholas D. smithmd at ornl.gov
Wed Dec 9 14:03:26 CET 2015

Check your topology file (.top) and make sure you have ions.itp imported and that you are using the proper naming convention of sodium for your force-field.

Hope that helps.

Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Puneet <puneet.kaur at adibackoffice.net>
Sent: Wednesday, December 09, 2015 7:33 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] gromacs error


I am doing Protein-Ligand simulation and I face following error while
running command "grompp -f em_real.mdp -c solv_ions.gro -p topol.top -o
em.tpr". Kindly assist me how can I rectify error ?


Program grompp, version 3.3.3

source code file: toppush.c, line: 1396

Fatal error:

No such moleculetype NA

Please reply as soon as possible its really urgent for me.


Puneet Kaur

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