Hi,
Check if the name of water molecules/atoms are the expected names by AMBER ( 'WAT', 'O', 'H1', and 'H2').
Best,
Masoud
________________________________
From: Terai, Kiriko via AMBER <amber.ambermd.org>
Sent: Thursday, October 2, 2025 12:02
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] Solvate with SPC/Fw water
Hello,
I’m running into an error when relaxing a system solvated with SPC/Fw water model. In the first step (energy minimization of added water and ions), the job stops with:
Error: Fast 3-point water residue, name and bond data incorrect!
tleap completed without fatal errors and produced rst7 and parm7 files, but I suspect something went wrong in how SPC/Fw waters were set up. I’ve attached my tleap input and tleap log. Could you please provide me some guidance for this issue?
Thank you,
Kiriko
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 02 2025 - 09:30:03 PDT
