RE: Fatal error:

From: JC Gumbart (
Date: Thu Aug 04 2005 - 08:50:01 CDT

Try putting just the last few lines inside the loop.

-----Original Message-----
From: [] On Behalf
Of vivek sharma
Sent: Thursday, August 04, 2005 7:59 AM
Subject: namd-l: Fatal error:

Dear NAMD users,

I am running this script in NAMD,but it runs just for one step (i.e. i=3),
but then fails for i=4 with the error mentioned below:
 for {set i 3} {$i <= 4} {incr i} {
        temperature 310
        timestep 1.0
        structure biselliprotsku.psf
        paraTypeCharmm on
        parameters par_all27_prot_lipid.inp
        exclude scaled1-4
        1-4scaling 1.0
        switching on
        switchdist 47.0
        cutoff 50.0
        pairlistdist 60.5
        stepspercycle 1
        pairInteraction on
        pairInteractionFile pairs.pdb
        pairInteractionCol B
        pairInteractionGroup1 1
        pairInteractionGroup2 2
        outputEnergies 1
        coordinates orient$i.pdb
        outputname results$i
        binaryoutput no
        run 0

TCL: Setting parameter temperature to 310
FATAL ERROR: Setting parameter temperature from script failed!

Could you please suggest the solution?

THanks in advance.



"Basic research is what I'm doing when I don't know what I'm doing."
                                                  - Werner von Braun 

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