[gmx-users] Harmonic potential

[David van der Spoel]

On Sun, 2005-03-27 at 21:36 +0100, mn2 at hw.ac.uk wrote:
> Hi David,
> 
> I have been trying to apply harmonic potential with reference to absolute 
> coordinate using an option umbrella sampling  in pull conde,on water 
> molecule in slab.Probably, there is a bug in pull code as harmonic 
> potential without reference goup is not working. I tried code from CVS, it 
> gave me error message. You advised me to update the code in cvs and I did 
> using the command cvs update. It is still giving me same error message.
check instructions for downloading on the website, they should work. the
CVS code is not production ready though... use at your own risk.
> 
> 
> I also asked whether I could apply harmomic potential other than pull code 
> and you mentioned about hacking position restraints code in 
> src/gmxlib/bondfree.c if I run on a single node. I asked you whether you 
> meant non parallel running.
yes, not parallel. that is, it is just more complex to add the parallel
code.
> 
> 
> with best regards,
> 
> Abu
> 
> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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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