[gmx-users] Defaults in lipid.itp - please help!

[Semen Esilevsky]

> And what about commenting this: 
> [ defaults ] 
> 1	1

That was initially the point of my posting :)
I'm not sure what effect does it produce. When I
remove this directive all the 14-LJ pairs in my
molecule, which contain lipid atomtypes are not
recognized and the warning "No default LJ-14
parameters" are produced. I can copy-paste these
params by hand of course. But what about
intermolecular LJ? If there is no default for, say,
lipid LNL atom in one molecule and ordinary CB in the
other. What kind of default would be used if there is
no default for that neither in lipid.itp not in
ffgmx.itp?

Anyway, may I ask you to send me your modified
forcefield files with the lipid.itp params added if it
is possible?

Many thanks in advance!


		
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