Subject: the problem with running the configuration of NAMD program

From: "xiongying99" <xiongying99(at)fescomail.net>
Date: Fri, 14 Nov 2003 14:58:37 +0000

Dear sir,
 I have another question. When I run a minimization, the program stopped 
abnormally:
REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN.
TCL: Running for 100 steps
ERROR: Constraint failure in RATTLE algorithm for atom 1551!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 1193!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 2102!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 3254!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 3120!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 3575!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 4624!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 3069!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.
==========================================
WallClock: 25.321195  CPUTime: 25.270000  Memory: 16074 kB
Program finished. 

============================================================================
What's wrong with my configuration?
 Thank you very much! 

YIng Xiong 

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