AW: Re: NPT equilibration

From: Norman Geist (
Date: Fri Jul 01 2011 - 05:50:23 CDT

Maybe only use rigidbonds water not all.
Mit freundlichen Grüßen
Norman Geist.
Von: [] Im Auftrag
von bharat gupta
Gesendet: Freitag, 1. Juli 2011 11:05
Betreff: namd-l: Re: NPT equilibration
After repeating the npt bequilibration with different no. of steps(500000)
and margin to 2.5 I am getting following error:-
ERROR: Constraint failure in RATTLE algorithm for atom 3343!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
I didn't get that error during nvt simulation which I did for some 20000
steps and I don't know why this error has come...

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