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