I am trying to do MD simulation of TIP4P/2005 water MODEL by using gromacs ..But i am getting like :
"A charge group moved too far between two domain decomposition steps
This usually means that your system is not well equilibrated".
My gromacs commands are
grompp -f pr.mdp -p topol.top -c box.gro -o pr.tpr -maxwarn -2
mdrun -v -deffnm pr
My .top and .mdp files are attached here.
I request you to help me out..
Thanking you
Hi,
not sure why are you using external topology for TIP4P when you have it natively in GROMACS. It is inside every forcefield folder under the name "tip4p.itp" (or "tip4pew.itp". You should use these instead on your "topol.top".
Apart from that, you do not define any bonds or angles on your topology... probably that is why your system is not working.
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