I am posting the files again, hopefully this time they will get posted. I
will post the Gaussian log file in a separate post.
Relating to my original post, did anyone have similar problems with MCPB
charges?
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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>>>
>>>
>>
>
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Received on Thu May 26 2011 - 12:30:03 PDT
