[gmx-users] No default Angle types

darrellk at ece.ubc.ca darrellk at ece.ubc.ca
Mon May 11 23:49:07 CEST 2009

Dear All,
I ran grompp and was presented with the following error:
ERROR 0 [file "graphene_nm_test.top", line 51217]:
  No default Angle types

Line 51217 of the topology file is:
 5116 5115 5117 1

and atoms 5115 to 5117 are defined in the topology file as:
  5115 opls_145 1 Grph C 4859 -0.12 12.011 ;
qtot -0.12
  5116 opls_146 1 Grph H 4859 0.06 1.008 ;
qtot -0.06
  5117 opls_146 1 Grph H 4859 0.06 1.008 ;
qtot 0

My assumption is that this error means that there does not exist an
angletype for this threesome of atoms in the ffolpsaabon.itp file.

I looked within the ffoplsaabon.itp file for an entry of the form:

and, as expected, "pattern not found" was returned as the response.

So, I copied over the ffoplsaabon.itp file to my home (working) directory
and added the following test entry:
  HA     CA     HA      1   107.000    276.000   ; TEST PARAMETERS *****

I expected that the ERROR O message above would disappear. But the error
was still present. Could you please tell me what I need to do in order
to resolve this error?

Much thanks in advance.


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