Hi,
You can use gist module of cpptraj to calculate the tetrahedral order.
Best,
Satyajit
________________________________
From: Zafar,Muhammad Saqlain via AMBER <amber.ambermd.org>
Sent: 16 August 2023 13:03
To: Zafar,Muhammad Saqlain via AMBER <amber.ambermd.org>
Subject: [AMBER] Tetrahedral Order Parameter Q
Dear Amber Users,
I want to calculate the Tetrahedral Order Parameter q of Water
I run NPT on TIP4P/EW water model and i have trajactory file eq_npt.nc and topology file wtr_1.prmtop, kindly let me know cpptraj script to calculate tetrahedral order parameter q.
I looked into AmberManual but couldn't find it.
Also how to calculate the distribution of Tetrahedral Order Parameter q of Water using cpptraj.
Regards
Saqlain
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Received on Wed Aug 16 2023 - 01:00:02 PDT
