Re: [AMBER] Question About RESP/AmberTools14

From: <ivan.gladich.marge.uochb.cas.cz>
Date: Wed, 24 Jun 2015 12:05:08 +0200

Dear Igor
    thank you very much for your file.
With your output I can run antechamber and get the charges.

However, this arise a question: why running the same *.com we got two
different *.out from Gaussian? I am also running with Gaussian 09...

Attached at the following link mine and your output

https://drive.google.com/file/d/0B9kQhpI16-FuSWZIaVdzR21ZMjA/view?usp=sharing


> antechamber -fi gout -i MethylAmm_RESP_Igor.out -c resp -o
MethylAmm_RESP_Igor.mol2 -fo mol2

> antechamber -fi gout -i MethylAmm_RESP_mine.out -c resp -o
MethylAmm_RESP_mine.mol2 -fo mol2

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_mine.out" in resp() of charge.c
properly, exit


Thanks a lot
Ivan



> dear ivan
>
> i was able to run G09 A.01 with your input and then extract the resp
> charges with antechamber.
> i'm attaching everything.
>
> all the best,
> igor
>
>
>
> Igor Marques, PhD Student
> MSc in Pharmaceutical Biomedicine
> BSc in Biomedical Sciences
>
> Molecular Modeling Group €“ University of
> Aveirohttp://molecular-modeling.dq.ua.pt/
>
> Mobile phone: +351 918 567 294
> Landline: +351 234 247 254
> Through PBX: +351 234 370 200 (ext. 22160)
>
> Universidade de Aveiro
> Campus Universitario de Santiago
> Agra do Crasto €“ Edificio 30
> 3810-193 Aveiro - Portugal
>
>
> On Wed, Jun 24, 2015 at 7:12 AM, <ivan.gladich.marge.uochb.cas.cz> wrote:
>
>> Dear Dr. Case
>>
>> thank you very much for your reply and suggestions.
>> You can find my inputs and outputs here
>>
>> https://goo.gl/xGq0g9
>>
>> Now I am going to check R.E.D. server for RESP...
>>
>> Thank you very much
>> Ivan
>>
>>
>> > On Tue, Jun 23, 2015, ivan.gladich.marge.uochb.cas.cz 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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>> >
>>
>>
>>
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>>
>



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Received on Wed Jun 24 2015 - 03:30:02 PDT
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