I used to use either grep command or manually delete "HOH" to remove water molecules from my pdb file. However, I am not sure how to remove water from .gro file. The file is attached here. Thanks
Sorry, I did it using VMD using these codes:
set aml [atomselect top protein]
$aml writepdb aml.pdb
in vmd.. you can also write .gro file directly
I am using Roshan's example:
animate write gro aml.gro sel $aml
Dear Roshan,
To remove water molecules from a .gro file in gromacs, simply use the following command.
editconf -ndef -f Orignal.gro -o selected_structure.gro
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