Re: NPT equilibration

From: bharat gupta (bharat.85.monu_at_gmail.com)
Date: Fri Jul 01 2011 - 04:04:56 CDT

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
Room No. : 7202A, 2nd Floor
Biomolecular Engineering Laboratory
Division of Chemical Engineering and Polymer Science
Pusan National University
Busan -609735
South Korea
Lab phone no. - +82-51-510-3680, +82-51-583-8343
Mobile no. - 010-5818-3680
E-mail : monu46010_at_yahoo.com

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