RE: Fatal error:

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Thu Aug 04 2005 - 08:50:01 CDT

Try putting just the last few lines inside the loop.

-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
Of vivek sharma
Sent: Thursday, August 04, 2005 7:59 AM
To: namd-l_at_ks.uiuc.edu
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:
----------script-------------
 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
}

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

Could you please suggest the solution?

THanks in advance.

Regards,

Vivek 

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

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:41:02 CST