标题: How to solvate a molecule with a specific number of water molecules [打印本页] 作者Author: rpestana94 时间: 2021-8-31 04:13 标题: How to solvate a molecule with a specific number of water molecules 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. 作者Author: exity 时间: 2021-8-31 07:15
try insert-molecules with flag -nmol N, N is the number of your insert molecules.作者Author: sobereva 时间: 2021-8-31 14:03
gmx solvate command has "-maxsol" option 作者Author: rpestana94 时间: 2021-9-1 20:17
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?作者Author: rpestana94 时间: 2021-9-1 20:18