[gmx-users] Trouble in generating gro file for GROMACS MD simulation.

Aparna Chaturvedi aparna.chaturvedi27 at gmail.com
Sat Mar 30 09:02:55 CET 2019

I tried to generate a .gro file for my MD simulation job, but since my
protein contains a metal in it's active sites, the .gro file could not
be generated. The error says, the metal is not defined in database and
suggested to edit the residue.dat file. How can I edit this file to
define my metal.
Please, reply soon.

Aparna Chaturvedi

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