you zou wrote:
Dear users,
I have to complete my topology file and there is sulfate(SO4(-2)) in pdb
file. But I don't know how can I complete this file with oplsaa
forcefield. I can't find so4 in ffopls.tpr file. I would really
appropriate if you could do this for me.
I truly doubt anyone on this list is going to do your work for you.
Parameterization is an advanced topic, and it could take months to develop
appropriate parameters for new species. Do your homework - understand the
intrinsics of the force field you've chosen, read literature pertaining to how
others have employed this force field (or perhaps developed the parameters you
want), and set about the difficult task you've given yourself.
-Justin
thank you
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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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