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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>>>
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>>
>>
>
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Received on Thu May 26 2011 - 09:00:06 PDT
