[gmx-users] Regarding conversion of C6/C12 parameters to sigma/epsilon

Mark Abraham Mark.Abraham at anu.edu.au
Tue May 8 07:10:27 CEST 2007

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.


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