[gmx-users] QM calculation

[Justin A. Lemkul]

parto haghighi wrote:
> Dear Justin,
> Thank you for your response.
> I have already read your paper and I have tried semi empirical methods ( 
> Antechamber) and QM from Spartan 10 and I can reach results which have 
> consistence with your paper.
> But about large molecule like Lidocaine or Articaine I have some problems.
> You said "QM calculations are the starting point, not the end" but 
> becase my field is Chemical enginnering I do not have basic information 
> of QM to continue my work.
> So if it is possible for you please suggest me a book or any reference 
> which can help me and introduce me methods of elementary quantum 
> mechanics calculation. It will be really your kind.
> 

You don't need more advanced QM to do the parameterization you're looking for. 
Refer to the primary literature for the Gromos96 force fields and you will find 
protocols for thermodynamic integration (free energy calculations, in general) 
that are required to validate parameters based on free energy of solvation.

If you're looking for more background in any of these topics, a simple Google 
search for "molecular modeling textbooks" turns up dozens of good ones that you 
should look into.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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