About Constraint Failure

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

• Next message: Jérôme Hénin: "Re: question about setting up FEP calculations"
• Previous message: Aron Broom: "Re: Protein-ligand affinity"
• Next in thread: Kenno Vanommeslaeghe: "Re: About Constraint Failure"
• Reply: Kenno Vanommeslaeghe: "Re: About Constraint Failure"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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?

• Next message: Jérôme Hénin: "Re: question about setting up FEP calculations"
• Previous message: Aron Broom: "Re: Protein-ligand affinity"
• Next in thread: Kenno Vanommeslaeghe: "Re: About Constraint Failure"
• Reply: Kenno Vanommeslaeghe: "Re: About Constraint Failure"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:50 CST