[gmx-users] Harmonic potential

[mn2 at hw.ac.uk]

Hello again David,

Thank you very much for your reply. Could you please give me an idea how 
complex will it be to add the parallel?

With best regards,

Abu



On Sun, 27 Mar 2005 23:00:55 +0200, David van der Spoel 
<spoel at xray.bmc.uu.se> wrote:

> 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
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> -- 
> 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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