[gmx-users] How to put more solutes into the system ?
Mark.Abraham at anu.edu.au
Wed Dec 23 08:33:34 CET 2009
Chih-Ying Lin wrote:
> I have a system - solutes with water.
> The system has been under MD simulation for 100 ns.
> Now, I want to put more solutes in it.
> Would you please tell me which command can make it ?
Go back to the start, take a coordinate file with a suitable periodic
box defined (editconf), and replicate it suitably (genconf), then
solvate that (genbox), then equilibrate.
You could replicate the solvated box, but it's more trouble than it is
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