And again I will support myself :-)
If you want to get more replies, you should include some more detailed
information and also search the archives first (e.g. you might have
found this:
http://www.gromacs.org/pipermail/gmx-users/2002-July/001986.html by
searching Overriding LJ-14 parameters)
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....
Download the new lipid.itp. I don't find OW OW pairtypes specified in
my version of lipid.itp at all.
I find line 703 to be the following:
OW LNL 1 3.72700e-04 4.07400e-07
As for the information that you should be providing... put yourself in
our shoes. We have no idea what the .top looks like so how can we give
you some tips about parameters being overwritten.
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
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