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
--
========================================
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
========================================
--
gmx-users mailing list gmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
