[gmx-users] Problem with Group and Verlet cut -off scheme

[Ben Tam]

Dear Gromacs users,


Thank you very reading. I am trying to run a simulation that requires me to use lennard jones and buckingham potential mix, thus I have to make my own tabulated table .xvg list. However here is my problem, because Verlet does not support tabulated table so I have to use group scheme. But here is the error message I am getting :


Fatal error:
The largest charge group contains 574 atoms. The maximum is 32.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

My simulation is a single crystal structure. Thus my question is:


1) is it possible to change the charge group? if so, how? as I read the manual seems it is not possible.

2) if I am using tabulated table, do I have to make a .xvg file for all interacting molecule (because I just need to change one interaction into buckingham potential)


Thank you very much.


Best regards,


Ben