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 - 09:30:02 PDT
