Re: [AMBER] Question About RESP/AmberTools14

From: David A Case <>
Date: Tue, 23 Jun 2015 08:16:39 -0400

On Tue, Jun 23, 2015, wrote:
> > Error: the ESP fitting centers exist, but the fitting values are missing
> It is recommened to generate esp file for resp fitting from the gesp file
> generated by adding keyword 'iop(6/50=1) in G09 input'
> > Error: cannot run "/home/igladich/opt/amber14/bin/espgen -o
> ANTECHAMBER.ESP -i MethylAmm_RESP.out" in resp() of charge.c properly,
> exit
> I have searched on internet finding similar errors.
> However, all the suggestions were to add iop(6/33=2) iop(6/42=6)
> iop(6/50=1), which I already did it (see my gaussian09 script below)!

Can you send us the gaussian output file? When I try to run your input file
with Gaussian (Rev D.01) I get an error parsing the input beyond the
coordinate data (and no fitting values in the output, as the error message
above indicates.)

In the meantime, many (most?) Amber users use the R.E.D. server for RESP
calculations: see pointers on the Amber web site.


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Received on Tue Jun 23 2015 - 05:30:03 PDT
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