From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Fri Jul 01 2011 - 05:50:23 CDT
Maybe only use rigidbonds water not all.
Mit freundlichen Grüßen
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
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...
-- 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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