[gmx-users] Adding buffer to simulation box

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Tue May 2 16:53:34 CEST 2017

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?


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