[gmx-users] Adding urea molecules to lysozyme simulation

Martin Nors Pedersen martin.pedersen at esrf.fr
Thu Sep 3 10:57:24 CEST 2015


Thank you for the reply Justin!

I'm sorry for being so naive, but I still cannot get it to work.

Trying to follow the procedure described in you link, I got the 
following message:
______________________________
GROMACS:      gmx genbox, VERSION 5.0.4
Executable:   /sware/exp/gromacs/5.0.4/bin/gmx_mpi
Library dir:  /sware/exp/gromacs/5.0.4/share/gromacs/top
Command line:
   gmx_mpi genbox -f lysBox.gro -o lysUrea.gro -ci urea.gro -nmol 300

This tool has been removed from Gromacs 5.0. Please see
   http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0
for ideas how to perform the same tasks with the new tools.
______________________________

The link in the software message above mentions that "insert-molecules" 
should be used instead, but that is the library/package that I could not 
get to work yesterday :S

Can anyone help?

Cheers,
Martin



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