From owner-chemistry@ccl.net Thu Feb  2 07:27:00 2012
From: "ashok kumar dhaka ashok.ashokaraj.kumar8!=!gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: geetin error with configuration file
Message-Id: <-46225-120202050308-10165-MpVT5GWsqZ1k0NgZCcSLdQ _ server.ccl.net>
X-Original-From: "ashok kumar dhaka" <ashok.ashokaraj.kumar8 ~ gmail.com>
Date: Thu, 2 Feb 2012 05:03:07 -0500


Sent to CCL by: "ashok kumar dhaka" [ashok.ashokaraj.kumar8.:.gmail.com]
Hello
 you are heating the protein too fast!! Did you add the tcl libraries to
 your namd installation?
 What does your config file look like? Then I can tell you if there is
 something wrong with your config.
 I will bet that you have an unkown
 command error in your log file just above the errors you list below.
 Brian
 On Fri, 14 Nov 2003, xiongying99 wrote:
 > 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.
 >
 >