[gmx-users] Number of coordinates in .gro file does not match topology
vytautas1987 at yahoo.com
Mon Oct 30 12:52:18 CET 2017
You do something wrong. How you solvate?Try something like this:
gmx solvate -cp my_system.gro -cs spc216.gro -o my_system_solv.gro -p topol.top
On Monday, October 30, 2017, 10:41:31 AM GMT+2, 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.
Indian Institute of Technology, Delhi
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