Lara Bunte wrote:
Please help :-(
Please realize that you're asking for free help from a global mailing list. You
may not get a reply from someone immediately, as that person may be busy with
their own work, or even asleep ;)
From your original post:
> In a supporting Information of a paper is written:
>
> "The description of the LF radical force fields is complete, as soon as also
> the parameters of the Lennard-Jones potentials are given. For these parameters
> we adopt the values specified in the CHARMM22 force field for the basic atom
> types"
>
>
> Please tell me how, what and where I have to do this.
>
> I know that Lennard-jones interactions are in the ffnonbonded.itp file in the
> section [ pairtypes ]but I don't know what
The [pairtypes] directive is for adding special 1-4 interactions. Everything
else is simply stated in the [atomtypes] directive, providing sigma/epsilon or
C6/C12 parameters, whatever is required by the force field. L-J interactions
between different atom types are then generated according to combination rules.
Some force fields (like Gromos) use additional [nonbond_params] for
interactions that do not follow standard combination rules, but that's not
necessarily relevant here.
-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
========================================
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