Hyunjin Kim wrote:
Dear,
When I generated bond parameters as following and ran "grompp", then I had
an error messages "No default Angle types"
[ angletypes ]
; i j k func th0 cth ub0 cub
OST CST OST 5 180.0000 25104.0 0.0 0.0
CS SS FE 5 100.6 418.4 0.0 0.0
..................
When "func" number was chosen to "1" and removed "ub0" and "cub" terms,
the error did not occurred. Does anyone know how to use the above angle
types in the parameter file without any error, please let me know. I
The error comes from the fact that you're defining an angletype that does not
exist. You shouldn't be hacking ffbonded.itp to try to solve this problem, you
should be making sure that your topology calls angletypes that are actually
present in the force field. If they're not, either define them manually or use
a different force field that is suited to your application. Hacking the
ffbonded.itp file is a great way to invalidate a force field.
appreciate that in advance. Can this problem be related to the version of
gromacs? I am sure that gromacs I have here is 4.0. or higher, but it
might not be 4.5. or higher.
Based on the fact that this snippet appears to be from the CHARMM force field,
you're probably using 4.5 or higher. If you don't know, you can find out by
issuing any command with the -h argument and reading the information printed,
among which the "VERSION" string should be prominent. After you know what
you're using, refer to the appropriate manual and any information therein about
how to properly use the force field you want.
-Justin
Thanks.
Hyunjin.
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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