Hi Hashem,
I will attempt to recreate the problem you are having.
Regards,
Martin.
On 26 May 2011, at 20:15, Hashem Taha wrote:
> here's the Gauss log file:
>
> On Thu, May 26, 2011 at 11:41 AM, Hashem Taha <htahaphd.gmail.com> wrote:
>
>> Hi Martin,
>>
>> Did you receive the files that I posted?
>>
>>
>> On Wed, May 25, 2011 at 12:19 PM, Hashem Taha <htahaphd.gmail.com> wrote:
>>
>>> I have attached all the files required for running the MCPB charge
>>> calculations. The original zip file I sent was too large and was rejected by
>>> the amber list. I'll try this again... I use run.MCPB.csh to run all the
>>> programs. I modified the genMetalFF.sh from the original so that it adds a
>>> few extra lines to the settings file (i.e. non-standard libraries). Please
>>> let me know if you require any further information.
>>>
>>> Hashem
>>>
>>>
>>> On Wed, May 25, 2011 at 7:20 AM, Hashem Taha <htahaphd.gmail.com> wrote:
>>>
>>>> Hi Martin,
>>>>
>>>> I have attached a zip file that contains all the files required for
>>>> running the MCPB calculations. I use run.MCPB.csh to run all the programs. I
>>>> modified the genMetalFF.sh from the original so that it adds a few extra
>>>> lines to the settings file (i.e. non-standard libraries). Please let me know
>>>> if you require any further information.
>>>>
>>>> Hashem
>>>>
>>>> On Wed, May 4, 2011 at 4:02 AM, Martin Peters <martin.b.peters.me.com>wrote:
>>>>
>>>>> Hi Hashem/Ben,
>>>>>
>>>>> Could you send us the bcl scripts you used to generate the resp files?
>>>>>
>>>>> Regards,
>>>>>
>>>>> Martin.
>>>>>
>>>>> On 3 May 2011, at 22:21, Ben Roberts wrote:
>>>>>
>>>>>> Hi Hashem,
>>>>>>
>>>>>> On 3/5/2011, at 11:51 a.m., Hashem Taha wrote:
>>>>>>
>>>>>>> Hi Ben,
>>>>>>>
>>>>>>> Thanks for the response. Sorry, I was away and didn't have a chance
>>>>> to
>>>>>>> read your message. I have attached the RESP input files that MCPB
>>>>>>> generates (i attached the input with no restraints). The charges on
>>>>> the
>>>>>>> individual residues are GLU (-1), ASP (-1), KCX (-1), MOH (-1), ZN1
>>>>> (2+),
>>>>>>> ZN2 (2+), and the rest are 0. The overall charge on the model is 0.
>>>>>>> However, I would like the RESP charges on ZN and not the formal 2+
>>>>> charge.
>>>>>>
>>>>>> OK, I'll take a look at those files and get back to you.
>>>>>>
>>>>>> Regards,
>>>>>> Ben
>>>>>>
>>>>>> --
>>>>>> For greater security, I support S/MIME encryption.
>>>>>>
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>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> AMBER mailing list
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>>>>>
>>>>
>>>>
>>>
>>
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Received on Fri May 27 2011 - 06:30:03 PDT
