Dear Amber community,
I am trying to run a constant pH simulation on a protein complex.
I would like it to be run under the condition similar with my experiment which is 300K and 1atm.
At first, I tried to set my mdin file for my production run with both temperature control and pressure control so it can be NPT.
However, I got an error saying that Amber doesn’t support pressure control in ph constant explicit solvent simulation.
So now I am running my production run with NVT (by setting ntp=0 and ntb=1).
My question is:
1. If I run relaxation with constant pressure (1 atm) before my production run, will the production run (NVT) remain the pressure around 1 atm?
1. If so, how do I check what the pressure is during the production run? (From my understanding, the PRESS from the output file is not the actual pressure from the system)
Thank you!
Best,
Zoey
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Received on Thu Jul 13 2023 - 11:30:03 PDT
