[gmx-users] mkyaw exectable file for TIP4P

[David van der Spoel]

On Mon, 2003-11-24 at 23:28, Yuhua Song wrote:
> Hi, David:
> 
> Thanks,
> >
> > you can compile it yourself in the gmx/src/contrib directory.
> > just go to the directory and write
> > make mkyaw
> 
> When I compile make mkyaw, it show the error : **** missing separator. Stop.
> I do not know what it is happen here
> 
Something in the Makefile, there should be a Tab character instead of
space characters.
> 
> > if you don't have write permissions there, you can copy the entire
> > directory to your home dir:
> > cd gmx/src
> > cp -r contrib ~
> > cd contrib
> > make mkyaw
> >
> > Alternatively you can use the attached perl script.
> How this perl script can work. I change the perl script to exectable. I have
> a file containing the crystall water information. I did not make this perl
> script work for my *.gro file to get the tip4P water. Could you please give
> me more hint?
> 
it works on a pdb file only
mktip4p.pl < kkk.pdb > lll.pdb

> Thanks,
> 
> Yuhua
> 
> 
> 
> 
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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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