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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
