Constraint failure in RATTLE algorithm for atom 268

From: surendra jain (sk_iitkgp_at_yahoo.co.in)
Date: Fri Oct 29 2010 - 04:54:38 CDT

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Hi everyone,

  I am trying to heat a protein+water system from 0K to 300K in NPT ensemble. but while starting the dynamics I get this error :

Error : Constraint failure in RATTLE algorithm for atom 268
ERROR: Constraint failure; simulation has become unstable

and it gives this error for a number of atoms. I am using a timestep of 1 fs for the heating step. Can anyone please tell me how to remedy this error. Is it ok to use NPT with constraints on protein atoms and also rigid bonds. Doing the same with NVT does not give me the rattle error.

I am attaching the input file with the message.

Thanks,

Surendra

• application/octet-stream attachment: equil3_conf

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