Egidijus Kuprusevicius wrote:
Dear users,
from PRODRG beta server I have got a very big c1 parameter in my
topology file is that normal or smth is wrong with my topology?
[ angles ]
; ai aj ak fu c0, c1, ...
....
17 19 21 2 120.0 505.0 120.0 505.0 ; CAH CAD CAP
20 19 21 2 120.0 505.0 120.0 505.0 ; HAD CAD CAP
19 21 22 2 120.0 560.0 120.0 560.0 ; CAD CAP CAC
19 21 24 2 120.0 560.0 120.0 560.0 ; CAD CAP CAE
22 21 24 2 120.0 *560.0* 120.0 *560.0* ; CAC CAP CAE
21 22 23 2 180.0 *41840001.2* 180.0 *41840001.2 ;* CAP CAC NAB
21 24 25 2 120.0 *505.0* 120.0 *505.0 ;* CAP CAE HAE
21 24 26 2 120.0 505.0 120.0 505.0 ; CAP CAE CAI
25 24 26 2 120.0 505.0 120.0 505.0 ; HAE CAE CAI
16 26 24 2 120.0 505.0 120.0 505.0 ; CAR CAI CAE
You'll notice that this angle is linear - angle 180 degrees. (If you
don't know how to read these lines, consult the table in Chapter 5 of
the manual.) A large force constant would prevent any deviation from
linear, which I can imagine is right for some weirder chemical species.
Mark
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