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
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