[gmx-users] About the biotin parameter.....

[rama david]

Hi justin,

Thank you for your suggestion.

I read the ATB paper but the paper does not mention any thing related to
the biotin.

When I mail them, they replied ..

To clarify the validation:
There are different levels of validation criteria used in the ATB.
The one which is available on the ATB web-site for a given molecule is the
validation of the topology against the compatibility with the GROMOS force
field. The output contains energies for bonded parameters.
The validation described in the paper is the validation against the
experimental hydration free energy of small organic molecules. Biotin was
not a part of the validation dataset.


What should I have to do..???
Please give me the suggestion.

With best wishes and regards,
Rama david