[gmx-users] Re: WARNING concerning lipid.itp

[Wissensbund at gmx.net]

And again I will support myself   :-)

So, as I learnt so far, for this effect the topology
file is responsible.
In the included force fields the described LJ 1-4
parameters does not correspond to the LJ
parameters of the OW OW interaction of the
lipid.itp which gets included after these force
fields, I guess... and thus it gets exchanged after
all....

mark

Wissensbund at gmx.net wrote:
> Hello.
>
> I am a gmx-newcomer and I try to start simulating
> bilayer membrane systems for which I need to include
> the lipid.itp of Thieleman into my .top-file.
> After processing grompp I get one WARNING concerning
> the lipid.itp...
>
> WARNING 1 [file "lipid.itp", line 703]:
>   Overriding LJ-14 parameters,
>   old: 0.0026171 7.4158e-07 0 0
>   new: OW OW 1 3.31400e-04 3.36000e-07
>
> Could someone please explain, why this happens?
> So, LJ is the Lennard-Jones parameter, but why
> gmx has to change it, and why this is necessary
> only for line 703 again and again??
>
> Thanx for your help in advance.
> newcomer Mark
>