[gmx-users] ERROR: Number of grid cells is zero

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jul 12 05:06:51 CEST 2011

On 12/07/2011 5:29 AM, udaya kiran marelli wrote:
> I am trying to do the NPT equilibration of a cyclic peptide in DMSO 
> solvent BOX using all atom charm force field (ffcharmm27) on GROMACS. 
> The NVT equilibration is working but the NPT equilibration shows the 
> following ERROR.

These are symptoms of 
http://www.gromacs.org/Documentation/Terminology/Blowing_Up. Your system 
is unstable in some way - perhaps the volume is so far from the 
equilibrium volume under the given pressure that the integration is no 
longer stable. Smaller integration time steps, or picking the volume 
correctly in the first place may help.


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