[gmx-users] Fatal error:Max#atoms in a charge group:38>32

acorrea at unisa.it acorrea at unisa.it
Mon Oct 4 15:12:19 CEST 2004

> this is not a good approach as you will need very large cut-offs as
> well, a few times larger than your molecule.  try breaking up your ion
> in smaller neutral groups or use PME

I try to  check the time with pme and break up my ions in smaller neutral groups.
I have another two questions

1)On the 64 bit processor how can I change the max number of atoms in a charge
2)For pme calculation, can you suggest me a good values for rcutoff and
fouriespacing (the lenght of my cubic box is 6.5 nm)?

Thank you very much for any things 

This mail sent through IMP: http://horde.org/imp/

More information about the gromacs.org_gmx-users mailing list