[gmx-users] Read itp file.

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Thu Jun 26 17:49:01 CEST 2003

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?

Thanks for any advise!


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