[email protected] wrote:
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.
You are correct. Take a closer look at the atom types:
opls_145 12.01100 ; Benzene C - 12 site JACS,112,4768-90. Use #145B for
biphenyl
opls_146 1.00800 ; Benzene H - 12 site.
Both atom types correspond to benzene/aromatic sites. So, in these aromatic
species, there is no such thing as a ring CH2.
Maybe you want something more like:
opls_136 12.01100 ; alkane CH2
opls_140 1.00800 ; alkane H.
-Justin
I looked within the ffoplsaabon.itp file for an entry of the form:
HA CA HA
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 *****
NOT VALID *** ONLY FOR TESTING
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.
Darrell
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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