[gmx-users] Read itp file.

[David]

On Thu, 2003-06-26 at 17:47, Nguyen Hoang Phuong wrote:
> Dear All,
> 
> I would like to read the new *itp file which was converted from the CHARMM
> force field. In the itp file, there are two additional columms which
> contains the papameters of the Urey-Bradley potential:
> 
> U = kub*(S-S0)*(S-S0)
> 
> [ angletypes ]
>   ; i    j    k func       th0         cth                kub           S0
>     CA    CA    CA     1  120.00000  334.72000         14644.00000    0.24162
> :
> :
> :
> 
> It would be nice if someone tell me  the code which reads the
> parameters of the field [ angletypes ] such that I can modify it to read
> the last two columms.
> 
> After reading these parameters, I plan to add the new code to
> calculate UB potential to the existed code bondfree.c. Is it a good starting point?

If you send me the ub routine, (just assuming you have the parameters of
the names above) I can implement it for you in CVS code. It's actually
not conceptually difficult, but there are many places to edit in the
code...
> 
> Thanks for any advise!
> 
> Phuong
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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