[gmx-users] Number of coordinates in .gro file does not match topology
mark.j.abraham at gmail.com
Mon Oct 30 17:09:19 CET 2017
The most likely scenario is that you are looking at a gro file that is not
the one that was written by the solvation tool.
On Mon, Oct 30, 2017 at 9:41 AM Aishwarya Smriti <
smritiaishwarya85 at gmail.com> wrote:
> I'm trying to solvate a system of a CNT and a protein molecule. My updated
> topology file shows 106275 new solvent molecules added but the .gro file
> has only coordinates for 6197 new molecules. I'm using SPC model for
> solvating, Please help.
> Aishwarya Smriti
> Senior Undergraduate
> Chemical Engineering
> Indian Institute of Technology, Delhi
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