[gmx-users] Read itp file.
spoel at xray.bmc.uu.se
Thu Jun 26 18:58:01 CEST 2003
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
> Thanks for any advise!
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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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