[gmx-users] x2top finds 10+ bonds on atoms
pbuscemi at q.com
Fri Feb 8 02:07:19 CET 2019
Dear gms users,
I’ve been using x2top for some time with success.. I recently taken a polymer whose itp was created with x2top and using the same 55a7 ff and re-ran it as a demo-tutorial.
In leaning how to use x2to and atomname2type I expected the error “ Cannot find forcefield for atom x” This time I have many such errors on this previously rune molecule as “Can not find force field for atom C 4444 with bonds or atom N555 with 37 bonds. The pdb and gro files open just fine with VMD and Avogadro.
Any hints what might cause such weird outcome ? There is no log file to include, and the pdb text looks normal - has the name “HETATM” in the first column
Gromac 18.3 Linxux mint Mat 20.1
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