Dear Kara,
> antechamber -i tp.pdb -fi pdb -o tp.mol2 -fo mol2 -c bcc
>
> I get the following:
>
> [gibbs:~] kwald% antechamber -i tp.pdb -fi pdb -o tp.mol2 -fo mol2 -c
> bcc
>
> Total number of electrons: 58; net charge: 0
>
> Running: /usr/local/amber/exe/divcon
>
> ?ERROR IN OPNFIL -- CANNOT OPEN UNIT 8 FILE ??|||?#x8?.H
>
> Cannot open divcon.out , exit
What version of Amber are you using? If it is version 8 then you should not
need mopac since antechamber will use divcon for the QM calculations and
this is shipped with Amber 8. Check that the path to divcon is correct. I.e.
Is there a program called divcon in /usr/local/amber/exe/ ?
Also check that amber is installed correctly. Can you run the test cases in
$AMBERHOME/test? Do they all pass? Especially the antechamber ones.
Also check that you have write permission in the directory that you are
running antechamber. Unit 8 in divcon is the file named divcon.out so I
suspect that the error is occuring when divcon is attempting to open the
file divcon.out for writing. Does a divcon.out file currently exist in your
directory? If so, do you have permission to edit / delete it? Can you create
files in that directory? Are you over quota?
> Does anyone know what is happening? How do I fix it? I read the
> antechamber help page and found out that I needed to install
> mopac and
This is only for amber7 - amber8 does not require it.
I would also advise applying all of the bugfixes
(
http://amber.scripps.edu/bugfixes.html) and recompiling amber and then
trying it again. Especially make sure you run all the test cases.
If you still have problems please get back to me.
All the best
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
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Received on Thu Nov 04 2004 - 21:53:01 PST
