On 4/29/20 7:41 PM, Sadaf Rani wrote:
Dear Justin
I have shared the files for the users mailing list on the following link.


Remove the blank lines from the end of atomtypes.atp and it works fine.

Note that you should not be including LJ parameters in atomtypes.atp. Those are for ffnonbonded.itp. The atomtypes.atp file needs only the atom type and its mass as it is only used by pdb2gmx.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129


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