AW: Re: NPT equilibration

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Fri Jul 01 2011 - 05:49:38 CDT

I know this error from using too large timestep. Which timestep do you use?
 
Mit freundlichen Grüßen
 
Norman Geist.
 
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von bharat gupta
Gesendet: Freitag, 1. Juli 2011 11:05
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: Re: NPT equilibration
 
Hi,
 
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...

-- 
Bharat
Ph.D. Candidate
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