Dear Sir
As shown in the tutorial A23,
I tried the fitting of force field parameters for small molecule that is
different from the tutorial.
Currently , about 1- phenyl ethyl alcohol as a model molecule ,
I have tried the fitting parameters of CA -CA -CT -OH, CA- CT- OH- HO.
I can not determine reasonable parameters are also doing many times.
(Compared with the QM calculation , it does not reproduce the PES.)
Although I tried to various verification ,
Especially at the stage of the "Derive K",
I noticed that the R ^ 2 value is extremely bad . (R ^ 2 = 0.13)
For methoxybenzene is more simple molecules , I was tried to parameters
fitting tee group of CA-CA-OS-CT, was going on is still the same thing .
I had continued parameter fitting , but eventually R ^ 2 value was 0.95 or
more , as compared to the PES of the QM calculations gave very unreasonable
results .
I am very confusing. Please help me.
Thank you
Regards.
Takuya Uto
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Received on Sun Feb 01 2015 - 22:00:03 PST
