About Constraint Failure

From: Vidhya Sankar (vidhyasankar7928_at_yahoo.com)
Date: Tue Oct 15 2013 - 04:57:04 CDT

Dear sir, Thank you for your Previous reply I am running the Namd Simulation After Energy Minimization It shows Very Popular error as follows ERROR: Constraint failure in RATTLE algorithm for atom 1242! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 1562! ERROR: Constraint failure; simulation has become unstable. ERROR: Constraint failure in RATTLE algorithm for atom 265! ERROR: Constraint failure; simulation has become unstable. ERROR: Exiting prematurely; see error messages above. Then I using VMD To get Namd plot (for total Energy) It Shows the energy Suddenly falls to 7.5e+08 after 150 steps and Suddenly hikes to 1.60e+09 at the end Em (1000steps) How to Solve it ? Which Parameter Should I Adjust ? Should I Diagnosis The Particular atom ? then i How to Diagnosis?

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