Harry Saavedra wrote:
Dear All,
I run a test molecule insertion simulation using Gromacs 4.0.3. All the
molecules of the system work with two energy groups (two tabulated
potentials), and every atom belongs to a different charge group; but
Gromacs shows an error message:
> grompp...
> mdrun ...
Program mdrun, VERSION 4.0.3
Source code file: force.c, line: 1068 Send <javascript:;>
Fatal error:
The molecule to insert can not consist of multiple charge groups.
Make it a single charge group.
However,when I set all the atoms of the inserted molecule (A,B,C..) to
the same charge group (cgnr in the top file), Gromacs displays :
>grompp...
Program grompp, VERSION 4.0.3
Source code file: grompp.c, line: 150
Fatal error:
atoms A and B in charge group Z of molecule type 'Protein' are in
different energy groups
There is any way to overcome this problem? How Gromacs can ignore the
charge groups?
Energy groups are set in the .mdp file using the groups defined
(implicitly) in the .ndx file. You need a charge group that is a subset
of a single energy group.
Mark
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