[gmx-users] Adding residue to .rtp file

Justin Lemkul jalemkul at vt.edu
Sat Oct 20 00:32:35 CEST 2018

On 10/18/18 11:45 AM, Raji wrote:
> Hi,
> I have added the modified residue entry in the rtp file and able to
> generate to topology and .gro file. but i got this warning when passing the
> pdb2gmx command.What is this about?
> "WARNING: there were 74 atoms with zero occupancy and 0 atoms with
>           occupancy unequal to one (out of 160 atoms). Check your pdb file."

That warning should not present a problem and pdb2gmx should continue.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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