Hi Natesan,
To the best of my knowledge, the latest version of AMBER (22 or 23) does not support TI with CHARMM FF. I'm not aware of any available workarounds, and it doesn't appear that there are any plans to implement this feature. Other developers can correct me if I am wrong and provide more insights.
Best,
Taisung
-----Original Message-----
From: Natesan Mani via AMBER <amber.ambermd.org>
Sent: Wednesday, October 18, 2023 1:09 PM
To: amber.ambermd.org
Subject: [AMBER] TI calculations on AMBER
Hello,
I was planning on performing FEP using Thermodynamic integration in AMBER. I had set up my system using the CHARMM forcefield and used CHAMBER to convert to AMBER. However, when I run the MD script for TI, it gives me an error saying " ERROR: TI is incompatible with CHARMM for now.". Is there a workaround for this? I am using AMBER 20, is there a newer version which solves this issue?
Thank you!
Natesan.
Natesan Mani
(pronouns: he/him)
PhD student,
Department of Chemical Engineering,
Northeastern University.
Phone: +17134017811
Email : mani.na.northeastern.edu
LinkedIn<
http://www.linkedin.com/in/natesan-mani> | Website<
https://sites.google.com/view/simbiosyslab>
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Received on Thu Oct 19 2023 - 07:30:03 PDT
