On Fri, 2014-05-02 at 10:49 +0530, amin.imtech.res.in wrote:
>
> Thanks. I am changing all the atom names manually. Meanwhile I just
> saved the mol2 file generated from the project F-90 as PDB and loaded in
> tleap alongwith the .off file (over ff99SB). Upon checking I find
> missing angle parameters.
>
> Checking for angle parameters.
> Could not find angle parameter: NC - CB - CA
> Could not find angle parameter: CB - NC - CB
> Could not find angle parameter: CB - N* - CB
> Could not find angle parameter: N* - CB - CA
> Could not find angle parameter: C - CB - NC
> Could not find angle parameter: C - NC - CB
> Could not find angle parameter: NC - C - NA
>
> Am I doing something wrong here?
These parameters are missing. So one of the following is true:
1) You were supposed to download and use an frcmod file containing these
parameters.
2) You were supposed to use a different force field.
3) You are expected to supply your own frcmod file with these
parameters.
I'm not familiar with this REDDB project and it is far too large for me
to grok. The q4md mailing list may be a better forum for this question
if you can't figure it out on your own.
http://lists.q4md-forcefieldtools.org/wws/info/q4md-fft
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri May 02 2014 - 05:00:03 PDT
