[gmx-users] error during minimization
jalemkul at vt.edu
Tue Nov 27 13:31:30 CET 2012
On 11/27/12 4:31 AM, Shine A wrote:
> 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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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