From: Xiaoqing Wang (kitty_wxq_at_yahoo.com.cn)
Date: Tue Jan 11 2005 - 21:07:08 CST
Hi
Thanks Luis.I have made the consref and conskfile files as you told
me.
set all [atomselect top all]
set proasel [atomselect top protein"]
$all set beta 0
$prosel set beta 0.75
$all writepdb rst.pdb
I have another question.
When I run namd2,there are ERROR messages as follows
TCL: Running for 25000 steps
ERROR: Constraint failure in RATTLE algorithm for atom 47124!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 12077!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 43791!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 5314!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 50322!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.
==========================================
WallClock: 7.599348 CPUTime: 7.475863 Memory: 53229 kB
Program finished.
How could I solve this problem?
Thanks.
-- Xiaoqing Wang
Wuhan University
Wuhan
China
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