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
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?
Thanks in advance,
Harry Gustavo
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