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