AMBER Archive (2007)

Subject: Re: AMBER: Non-standard amino acid residue

From: David A. Case (case_at_scripps.edu)
Date: Tue Jul 17 2007 - 09:53:46 CDT

On Tue, Jul 17, 2007, Sergey Samsonov wrote:
>
> Trying RESP I faced another problem (it was already mentioned in the
> mailing list but no really helpful answer was given,
> http://structbio.vanderbilt.edu/archives/amber-archive/2005/0324.php).
> When I try to produce the prepin file using antechamber by:
>
> antechamber -i name.log -fi gout -o name.prepi -fo prepi -c resp -s 2
>
> I receive the error:
>
> Amber8 Module: resp
> Unit 10 Error on OPEN: ANTECHAMBER.ESP
> Amber8 Module: resp
> Unit 3 Error on OPEN: qout
> Cannot open charge file QOUT , exit

Can you run the resp test cases, e.g. amber9/test/antechamber/tp/Run.tp_resp?
If that works, you can try to track down the differences between what you are
doing and what is in the test case.

...good luck...dac

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