naga raju wrote:
Dear gmx users,
I have one doubt regarding conversion of
C6/C12 parameters to sigma /epsilon.
I added atomtypes, pairtypes and dihedraltypes from
lipid.itp to ffoplsaanb.itp---after changing C6/C12
paramters to sigma/epsilon as given in mailing list
(http://www.gromacs.org/pipermail/gmx-users/2006-May/021416.html
).
My questions are
(1) Is it also required to do conversion of C6/C12
parameters of “nonbond_params“to sigma/epsilon and
adding these parameters from lipid.itp to
ffoplsaanb.itp.
(2) If it is not required to convert” nonbond_params”
parameters, is it required to call these parameters
without conversion.
Any suggestion is appreciated, thank
you in advance.
Please stop posting the same question. If anybody knows enough to help
you, they've already read your post. Anybody else is just getting
annoyed by the repeats.
It is likely the contents of chapter five and a detailed comparative
reading of all the relevant .itp files will lead you to answer your
question yourself. If nobody has this knowledge already, you'll need to
do it yourself.
Mark
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