From: vivek sharma (vivek.sharma_at_helsinki.fi)
Date: Thu Aug 04 2005 - 09:04:30 CDT
Hi,
Thanks for the info, but I already tried that and then it complains about
coordinates like;
-------
> FATAL ERROR: Setting parameter coordinates from script failed!
-------
Looks like that 'something' has to be reset before the restart of the loop
again.
Thanks in advance for further help.
br,
Vivek
Quoting JC Gumbart <gumbart_at_ks.uiuc.edu>:
> 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
>
>
>
--
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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