Jacob Spooner wrote:
Hello,
I am planning to run some free energy of solvation calculations on a
drug/enzyme system. I want to start out with pen-G as my drug. I have found
that OPLS atoms 685-687 describe the beta-lactam portion of my drug, but I
see that they are left out of the gromacs ffopls**.itp/atp files. Is this
because there is a problem with implementing these parameters within GROMACS
? Any help on this topic would be greatly appreciated.
In principle, no. If you have parameters for a certain species you can
certainly implement them. You've even identified the files that would need to
be modified to accommodate your new atom types :)
-Justin
Thanks Jake Spooner
--
========================================
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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