Hi Tom
This warning comes from a check that (I think) was not present in 4.0.7
version. This problem is usually a consequence of bad charge group
numbering in your topology. Please, provided your topology file and
grompp command arguments.
Cheers
Javier
El 11/06/11 05:59, Tom escribió:
Dear Gromacs Users,
My file has no problem when i grompp with verison of 4.0.7
When i swith to Gromacs 4.5.3 and grompp my file, it gives this reports:
----------------------------------------------------------------
NOTE 3 [file grompp.mdp]:
You are using a plain Coulomb cut-off, which might produce artifacts.
You might want to consider using PME electrostatics.
Largest charge group radii for Van der Waals: 4.986, 4.983 nm
Largest charge group radii for Coulomb: 6.719, 6.712 nm
WARNING 1 [file grompp.mdp]:
The sum of the two largest charge group radii (13.430987) is larger than
rlist (1.200000)
-----------------------------------------------------------------------------------
Is there anyone who can help see why different version mak such
problem? How to solve the problem?
Thanks a lot!
Tom
--
Javier CEREZO BASTIDA
Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434
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