FYI, the Gaussian bug is in g09 Rev B.01. I use A.02 without a
problem and I don't need to use the bugfix script. Maybe you
need to look closer at the Gaussian logfile. Or make sure your
antechamber command is correct.
--Niel
________________________________________
From: Jason Swails [jason.swails.gmail.com]
Sent: Tuesday, August 23, 2011 3:21 PM
Cc: AMBER Mailing List
Subject: Re: [AMBER] ESPGEN
On Tue, Aug 23, 2011 at 4:03 PM, William Wei <william.wei.utoronto.ca>wrote:
> Hi Jason,
>
> I only have gaussian 09 Rev A.02. I used the fixreadinesp.sh. But I got
> weird total charge (450)! My system is neutral. I guess the bug fix do not
> work for my gaussian version.
>
> Anybody have other way to work around?
>
> Thanks,
> William
>
You may try and attack this on the Gaussian end as well, since this is
really their bug arising due to the fact that they inadvertently deleted the
functionality used here. I don't know much about the Gaussian help email
except that I emailed it once and did get a response fairly quickly.
Good luck,
Jason
> On 22/08/2011 5:30 PM, Jason Swails wrote:
>
>> On Mon, Aug 22, 2011 at 5:23 PM, William Wei<william.wei.utoronto.ca>**
>> wrote:
>>
>> Hi All,
>>>
>>> I am trying to generate topological files using RESP charge. I use
>>> gaussian 09 with "#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2)
>>> iop(6/42=6) opt" to minimize the structure. But when I use
>>> antechamber, I got message " Unit 10 Error on OPEN: ANTECHAMBER.ESP".
>>>
>>> Then I use espgen, I got no output, no new file generated.
>>>
>>> Could anybody help me with this?
>>>
>>> See the website http://ambermd.org/bugfixesat.**html<http://ambermd.org/bugfixesat.html>,
>> the section at the very
>> top. Does this describe what you're seeing?
>>
>> HTH,
>> Jason
>>
>>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Aug 23 2011 - 15:00:02 PDT
