[gmx-users] g_select error
jalemkul at vt.edu
Thu Jan 10 12:25:48 CET 2013
On 1/10/13 4:08 AM, Albert wrote:
> I am trying to use g_select to make an index file with command:
> g_select_mpi -f md.xtc -s npt3.pdb -on density.ndx
> but it failed with messages:
> WARNING: Masses and atomic (Van der Waals) radii will be guessed
> based on residue and atom names, since they could not be
> definitively assigned from the information in your input
> files. These guessed numbers might deviate from the mass
> and radius of the atom type. Please check the output
> files if necessary.
> Assertion failed for "g" in file
> dump core ? (y/n)
Apparently whatever you're tying to select requires a .tpr file as input to work
rather than a .pdb file.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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