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Rattle Error - unstable system at end of equilibration
#37866 05/06/20 07:09 AM
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Asma Offline OP
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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

Re: Rattle Error - unstable system at end of equilibration
Asma #37867 05/06/20 12:18 PM
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Is this a CHARMM error? I don't recognize the error message.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: Rattle Error - unstable system at end of equilibration
Asma #37868 05/06/20 02:49 PM
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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.


Rick Venable
computational chemist


Moderated by  alex, lennart, rmv 

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