[gmx-users] Read itp file.
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Thu Jun 26 17:49:01 CEST 2003
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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