How to solvate a molecule with a specific number of water molecules

rpestana94

Hi, I need to solvate a protein but I need to add a specific number of water molecules, anyone knows how to do this?
I need to do it in this way because I need two files with the exact same number of atoms, I need the amber files or a PDB file can work too.

Thanks in advance.

exity

try insert-molecules with flag -nmol N, N is the number of your insert molecules.

sobereva

gmx solvate command has "-maxsol" option

rpestana94

exity 发表于 2021-8-30 18:15
try insert-molecules with flag -nmol N, N is the number of your insert molecules.

where do I find this option?

rpestana94

sobereva 发表于 2021-8-31 01:03
gmx solvate command has "-maxsol" option

Thanks professor Sob