CHARMM Development Project
Dear users,

I have run six steps of equilibration from the input files that CHARMMGUI generated. As soon as I start production run I get " constraint failure in Rattle algorithm for atom xxxx". after some research I believe that a potential solution is to heat the system slowly but I have already equilibrated the system now using 303.15 for all equilibration steps, so I wonder if slow heating now can would helpt? or is there another solution I can do so that my system overcome this problem.?

Thank you
Is this a CHARMM error? I don't recognize the error message.
This does not seem to be a question about force field parameters. Note that there is a specific forum here for CHARMM-GUI questions, and this isn't it.
© CHARMM forums