[gmx-users] Adding buffer to simulation box

[Pandya, Akash]

Hi all,



I want to run an MD simulation in presence of 20mM Sodium Citrate buffer at pH4.5 . How would I go about adding this buffer to the simulation box? I have tried adding it in the same way as counter-ions but it did not work. I am aware of the gmx insert molecules command but I'm not sure whether I need a buffer topology file for this?



Akash