[gmx-users] 15-20% tolerance?

[xiaobing tian]

Dear David and Dallas,
 
Is it OK to increase the tolerance to 15-25%?
 
Thanks,
 
Xiaobing


David <spoel at xray.bmc.uu.se> wrote:
On Wed, 2004-03-31 at 16:51, xiaobing tian wrote:
> Dear Dr. Warren,
> 
> Thank you for your explanation. By the way, besides compiling it, are
> there any other solutions to edit the SS tolerance?
> 

No.

But you can still edit your coordinate file such that the appropriate
sulphurs are within the limits. Use a text editor...

> Have a good day,
> 
> Xiaobing
> Dallas Warren wrote:
> >Thank you for your kind reply. However, I didn't untar the
> Gramcs file. I 
> >just download the gromacs-3.2.1-i386.rpm to /root directory
> and installed 
> >it at same directory in my Linux Red Hat 8.0. In this case,
> where is it 
> >possibly?
> 
> I am sure the developing guys will answer when it comes around
> to their day 
> time, but I suspect that it doesn't exist on that machine
> since the .c file 
> is a program/script file written in C and is compiled to
> produce the 
> appropriate GROMACS code. With an rpm the compiling etc has
> already been 
> done, so those .c files aren't needed.
> 
> If you want to gain access to the scripts and adjust them to
> your needs, I 
> suspect you will need to use the compiling version, so you
> have all the 
> source scripts/code/libraries etc.
> 
> Catch ya,
> 
> Dr. Dallas Warren
> Research Fellow
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9083
> --------------------------------------------------------------------------
> When the only tool you own is a hammer, every problem begins
> to resemble a nail.
> 
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> 
> Xiaobing Tian Ph.D.
> Department of Microbiology and Immunology
> Thomas Jefferson University
> 1025 Walnut St., Suite 420
> Philadelphia, PA19107
> Phone: 215-955-1364 (Lab)
> 
> 
> ______________________________________________________________________
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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Xiaobing Tian  Ph.D.
Department of Microbiology and Immunology
Thomas Jefferson University
1025 Walnut St., Suite 420
Philadelphia,  PA19107
Phone: 215-955-1364 (Lab)

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