Hi all, I am doing dppc-water simulation. I am using structure and topologies from
http://moose.bio.ucalgary.ca/index.php?page=Structures_and_Topologies In version 4.0 when i do grompp_v4.0.2 -v -c dppc128.pdb -o npt -f npt.mdp -p system.top it creates npt.tpr without any errors. Using the same structure and topologies when i issue grompp_v4.5.3 -v -c dppc128.pdb -o npt -f npt.mdp -p system.top it gives out the following warning Largest charge group radii for Van der Waals: 5.354, 5.297 nm Largest charge group radii for Coulomb: 5.354, 5.297 nm WARNING 1 [file npt.mdp]: The sum of the two largest charge group radii (10.650990) is larger than rlist (1.200000) I dont think the charge group should be so big. Can someone suggest what is going on ? Ami
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