[gmx-users] increasing the system size

Mark Abraham Mark.Abraham at anu.edu.au
Fri Oct 9 00:23:51 CEST 2009

Amit Choubey wrote:
> Hi everyone,
> I was looking for ways to increase the system size (no. of atoms)
> beyond 99999 . I read somewhere that there is no inherent constraint
> in gromacs on system size rather its because of the format of .gro . I
> cant find where i read this but could someone suggest me what to do if
> i need to go beyond 99999.

If so, try using .g96 suffixes for coordinate files when generated by 
pdb2gmx, as inputs to grompp and outputs from mdrun.


More information about the gromacs.org_gmx-users mailing list