Date: Tue Apr 19 2011 - 11:45:25 CDT
Dear NAMD Users,
the following script ran under namd 2.7 but not anymore on 2.8b1.
Is that on purpose?
What do I have to change now?
# Fixed Atoms Settings
fixedAtomsForces on ;# on nec. to turn off f.A. during the run
set fixedfile "" ;# var dec. nec. for "append"
append fixedfile "fixed_" $inputname ".pdb"
minimize 1000 ;# default uses Conjugate Gradient method
The log-file shows a termination of namd2.exe (2.8b1) after the first
minimization with the following error msg:
"TCL: Setting parameter fixedAtoms to off
FATAL ERROR: FixedAtoms may not be enabled in a script."
Under NAMD2.7 it ran without any problem. There were no other error msgs
in the logfile. Previously, on this mailing list I could only find the
note that, "you have to turn on fixedAtomsForces", which I did.
(logfile: Info: FIXED ATOMS ACTIVE
Info: FORCES BETWEEN FIXED ATOMS ARE CALCULATED)
Thank you for your time & help! :)
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