[gmx-users] Test Particle Insertion Problem-Gromacs 4.0.3
harryseg at hotmail.com
Thu May 14 20:57:01 CEST 2009
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:
> mdrun ...
Program mdrun, VERSION 4.0.3
Source code file: force.c, line: 1068
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 :
Program grompp, VERSION 4.0.3
Source code file: grompp.c, line: 150
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,
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