[gmx-users] g_wham to support 3 dimension?

[David van der Spoel]

Hwankyu Lee wrote:
> Dear gmx-users,
> 
> I'm trying to do umbrella sampling with the distance restraint between 
> COMs of two helix peptides.  I guess it can be done by using ppa file 
> below.  Then, I got three dimensional output, but g_wham can only 
> support one dimension.  Is there any version of g_wham to support pdo 
> file having three dimensional output ?    Or, is there any way I can do ?
Please implement it yourself in the program and once it works put the 
updated version on the contributions website.

> -----------
> runtype = umbrella
> group_1 = KID2
> pulldim = Y Y Y
> reference_group KID4
> reftype = COM
> k1 = 10000
> pos1 = 1 0 0
> ------------
> I appreciate your help in advance.
> 
> best,
> Hwankyu.
> 
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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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