[gmx-users] error during minimization

Justin Lemkul jalemkul at vt.edu
Tue Nov 27 13:31:30 CET 2012

On 11/27/12 4:31 AM, Shine A wrote:
> Sir,
>     I am studying the dynamics of membrane proteins using KALP-15 in DPPC.
> But during minimization (after shrinking), getting error like this.
>   Fatal error:
>   Invalid line in system_shrink26.gro for atom 8703:
>      6.4140   6.44350  6.59650.why this error?plz give me a solution to
> overcome it.

The program is complaining that it is looking for an atom and finding box 
vectors.  That indicates a mismatch between the number of atoms (specified on 
the second line of the .gro file) and the actual number of atoms.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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