[gmx-users] About the biotin parameter.....
jalemkul at vt.edu
Wed Nov 28 14:39:27 CET 2012
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
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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