[gmx-users] ligand in water

RAHUL SURESH drrahulsuresh at gmail.com
Thu May 9 11:02:01 CEST 2019

Hi Users.

I want to simulate ligand in the water box. I prepared a water molecule and
started with pdb2gmx and then planned to follow protein-ligand tutorial.
Unfortunately ended up with an error in gro file format. Have check every
possibility but still couldn't find any solution.
My initial pdb is water.pdb and the corresponding gro file is water.gro. I
clubbed the ligand gro file and water gro file as complex.gro. I have
uploaded the file here. can anyone help me with the format issues>?

*Rahul *

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