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.
Mark
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