[gmx-users] x2top finds 10+ bonds on atoms

paul buscemi 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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