[gmx-users] Harmonic potential

[mn2 at hw.ac.uk]

Dear Andrey,

Thanks a lot Andrey.

With best regards,

Abu



On Wed, 16 Mar 2005 23:13:09 +0300, Andrey V Golovin 
<golovin at genebee.msu.su> wrote:

> Dear mn2,
> 
> May be that way :
> 
> 
> editconf -scale 1 3 1
> genbox -cs
> editcond -o xxx.pdb
> 
> remove water that above some level by this awk script where some_y
> is
> coordinate in box above that water should be removed
> 
> #!/bin/awk
> ( $3 != "HW1" && $3 != "HW2" ){print $5}
> ( $3 == "OW" && ($8 > some_y )){keep[$5]=0}
> keep[$5]==1 {print $0} 
> 
> editconf -f xxx.pdb -o final.gro
> -- 
> Best regards, Andrey
> 
> ----------------------------------------------------------------- 
> Andrey V. Golovin 
> Ph.D,Professor assistant    tel: (095) 939-5305  
> Bioengineering and 
> Bioinformatics Department              
> Moscow State University     fax: (095) 939-3181 
> 119899 Moscow            E-mail: golovin at genebee.msu.su 
> Russia                      web: http://rnp-group.genebee.msu.su 
> ----------------------------------------------------------------- 
> 
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