[gmx-users] Test Particle Insertion Problem-Gromacs 4.0.3

[Harry Saavedra]

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

_________________________________________________________________
Windows Live™: Keep your life in sync.
http://windowslive.com/explore?ocid=TXT_TAGLM_BR_life_in_synch_052009
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090514/60b2d465/attachment.html>