Hello Hoang,
You can use the -resnums flag instead of the -resnames flag in your cpinutils.py command to select specific residues to go into your CPIN file. For more usage details run: cpinutil.py --help
I hope this helps,
All the best,
Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro
________________________________
From: Hoang, Oanh Tu via AMBER <amber.ambermd.org>
Sent: Wednesday, April 19, 2023 4:32 AM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] constant ph calculations
Hello,
i want to run a constant ph calculations with amber. Is there a way to specifically select the Lys/CYS/TYR residues to titrate instead of titrating all residues. Because the residue name is the same for those amino acids. If i create a cpin file with all LYS/CYS/TYR my production run is not working and I think it is because there are too many residues.
Does anyone know the answer to his? Thank you in advance!
Best,
Hoang
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 19 2023 - 10:00:03 PDT
