I'm trying to use Urey-Bradley terms in a certain molecule. If I
understand correctly, the potential function is completely described by
four parameters; for atoms ABC, there is the equilibrium angle ABC, the
harmonic angle constant, the equilibrium distance AC, and the harmonic
stretching constant.
I toggled Urey-Bradley by setting the form of the angle potential
function to "5" under [angles] in my .itp file. If I include four
parameters, grompp gives me the following:
WARNING 1 [file "testurey.itp", line 65]:
No default U-B types, using zeroes
This error will not show up if I include five parameters, but what could
this fifth parameter possibly mean? Thanks a lot.
Here's a snippet of the itp file.
[angles]
2 1 3 5 1 1 1 1 1; a set of parameters that works
2 1 4 5 110.06 a_hch 0.1793 u_hch; a set of
parameters that doesn't work (a_hch and u_hch are previously defined)
- Lee-Ping
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