Re: [AMBER] Question About RESP/AmberTools14

From: <>
Date: Wed, 24 Jun 2015 08:12:39 +0200

Dear Dr. Case

thank you very much for your reply and suggestions.
You can find my inputs and outputs here

Now I am going to check R.E.D. server for RESP...

Thank you very much

> 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.
> ....dac
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Received on Tue Jun 23 2015 - 23:30:02 PDT
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