The problem of "SMD and smd.tcl"

From: James W (c00jsw00_at_nchc.org.tw)
Date: Mon Jul 03 2006 - 20:33:57 CDT

Dear all ,
I used the SMD method to streching dimer , such as the deca-ala tutorial .
And the error is error1 . Could you tell me how to fix the problem ? thx
wang

error1
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TCL: Running for 3000 steps
ERROR: Atom 2145 velocity is -444.451 -11508.2 -2272.15 (limit is 10000)
ERROR: Atoms moving too fast; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 1882!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.
==========================================
WallClock: 1.325138 CPUTime: 1.240078 Memory: 29153 kB

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National Center High-performance Computing (http://www.nchc.org.tw)

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