multistep minimization with different constraint

From: Mengchen Pu (mengchenpu_at_gmail.com)
Date: Fri May 28 2010 - 06:29:34 CDT

Dear All,

I am trying to minimize the whole system following the step:
1 minimization with fixing protein
2 minimization with fixing backbone
3 minimization without constraint

this is part of my conf
#######################################################################
# Minimization with protein backbone fixed to allow sidechains to relax
fixedAtomsForces yes
fixedAtoms on
fixedAtomsFile ws_protein.pdb
fixedAtomsCol B
output ws_min01
minimize 5000

# Minimization with nothing fixed and start to calculate forces between all
atoms
output ws_min02
fixedAtoms on
fixedAtomsFile ws_bb.pdb
fixedAtomsCol B
minimize 10000

# Minimization with nothing fixed and start to calculate forces between all
atoms
output ws_min03
fixedAtoms no
minimize 5000
#####################################################

when i running the script, it always blocked at the begining of step 2 and
return with :
TCL: Writing to files with basename ws_min02.
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5000
WRITING COORDINATES TO OUTPUT FILE AT STEP 5000
WRITING VELOCITIES TO OUTPUT FILE AT STEP 5000
TCL: Setting parameter fixedAtomsFile to ws_bb.pdb
FATAL ERROR: Setting parameter fixedAtomsFile from script failed!

FATAL ERROR: Setting parameter fixedAtomsFile from script failed!

I don't want to do this separately. So does anyone have suggestion on it ?
Thanks a lot.

Best regards,
Mengchen

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