[gmx-users] About the biotin parameter.....
ramadavidgroup at gmail.com
Wed Nov 28 14:45:54 CET 2012
Thank you for help
With Best wishes and Regards,
On Wed, Nov 28, 2012 at 7:09 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 11/28/12 8:08 AM, rama david wrote:
>> Hi justin thank you for suggestion.
>> I think to Calculate the free energy of solvation of biotin, I hve to use
>> the method
>> as per your tuotorial
>> Is these right or I have to do anything else???
> That is the general workflow, though the .mdp settings will need to be
> modified and you will need to do both van der Waals and Coulombic
> transformations. I would also assume that you will need longer simulations
> and more lambda points to define the transformation, since biotin is
> considerably more complex than methane.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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