In my case I already used
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt iop(6/50=1)
as input for G09. Still it does not work with ambertools12 but with
ambertools11.
antechamber -i ligand.out -fi gout -o ligand-resp.mol2 -fo mol2 -c resp
-nc 0 -at gaff -rn MOL
espgen cannot deal with Gaussian 09 log file, please generate Gaussian
09 ESP file using iop(6/50=1) and rerun espgen
Error: cannot run "/home/swacker/Programme/amber12/bin/espgen -o
ANTECHAMBER.ESP -i ligand.out" in resp() of charge.c properly, exit
Is there anything wrong with the input?
best Sören
On 02/05/13 06:42, HIMANSHU JOSHI wrote:
> Thanks for your reply.
> It works for me.
>
>
> On Mon, Feb 4, 2013 at 5:34 PM, Sören Wacker <swacker.gwdg.de> wrote:
>
>> Hi,
>>
>> I had the same issue and posted a message some days ago.
>> I used an input file that worked correctly with the previous
>> espgen/antechamber version from the Ambertools11.
>> With the Ambertools12 the error message as shown below appears.
>>
>> best
>> Sören
>>
>>
>> On 02/04/13 12:59, Tomasz Borowski wrote:
>>> Hello,
>>>
>>> I had a similar problem with G09 rev A.02.
>>>
>>> The iop(6/50=1) works for G09 rev C.01, i.e. you get
>>> a *gesp file with the data for antechamber.
>>>
>>> hope it helps,
>>> Tomasz
>>>
>>>
>>>
>>>
>>> 2013/2/4 HIMANSHU JOSHI <himanshuphy87.gmail.com>
>>>
>>>> Hi friends,
>>>>
>>>> I am trying to get resp charge to study a non standard
>>>> residue. After optimizing the structure in Gaussian, antechamber is
>>>> unable to proceed for prep file with following error on running the
>>>> command.
>>>>
>>>>
>>>> *antechamber -i sin-for-resp.log -fi gout -o sin.prepin -fo prepi -c
>> resp
>>>> -s 2 -rn SIN -at amber -nc -1*
>>>>
>>>> *espgen cannot deal with Gaussian 09 log file, please generate Gaussian
>> 09
>>>> ESP file using iop(6/50=1) and rerun espgen*
>>>> *Error: cannot run "/home/himanshu/amber12/bin/espgen -o
>> ANTECHAMBER.ESP -i
>>>> sin-for-resp.log" in resp() of charge.c properly, exit*
>>>>
>>>>
>>>> Even I gave the flag iop(6/50=1) in gaussian input file, its not
>> working.
>>>>
>>>>
>>>> Kindly suggest me the way to overcome it.
>>>> P>S> Fabricio I saw your post on the similar issue, did you figure out
>> that
>>>> ? If yes, please suggest for my case.
>>>>
>>>> --
>>>> *With Regards,
>>>> HIMANSHU JOSHI
>>>> Graduate Scholar, Center for Condense Matter Theory
>>>> Department of Physics IISc.,Bangalore India 560012*
>>>> ॐ सर्वे भवन्तु सुखिनः सर्वे सन्तु निरामयः।
>>>> सर्वे भद्रणिपश्यन्तु मा कश्चिद्दुःख भाग भवेत्
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>>>>
>>> _______________________________________________
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>>
>> --
>> Sören Wacker
>> Max Planck Institute for Biophysical Chemistry
>> Theoretical and Computational Biophysics Department, 105 00
>> Computational Biomolecular Dynamics Group, 105 10
>> Am Fassberg 11
>> 37077 Goettingen, Germany
>> Tel.: ++49 551 201 2313
>> Fax: ++49 551 201 2302
>> Email: swacker.gwdg.de
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
--
Sören Wacker
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics Department, 105 00
Computational Biomolecular Dynamics Group, 105 10
Am Fassberg 11
37077 Goettingen, Germany
Tel.: ++49 551 201 2313
Fax: ++49 551 201 2302
Email: swacker.gwdg.de
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Received on Wed Feb 06 2013 - 03:00:03 PST
