Re: [AMBER] will AM1-BCC good enough for GAFF lipids?

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Thu, 01 Dec 2011 10:01:40 +0100

Dear Albert,

I just downloaded the R.E.D. tools without any problem .
http://q4md-forcefieldtools.org/RED/register1.php

- Could you confirm you DO try to register/download the _R.E.D. tools_
. http://q4md-forcefieldtools.org/RED/ - and you do NOT try to
register to use R.E.DD.B. or R.E.D. Server? (these different/multiple
registrations are really painful; this will be broken in the next web
site version).

- Did you enable JavaScript in your browser?
http://www.enable-javascript.com/

- which browser/version do you use?

- Could you re-do the procedure using another browser?

regards, Francois


> Hi Francois:
> I try to login R.E.D webpage, but there is some errors. it said:
>
> /The way you access to R.E.DD.B. is _NOT_ correct.
> Please, start again from the R.E.DD.B. Home Page...
>
> Since R.E.DD.B. uses 'PHP sessions', the problem you encounter might be:
>
> # The current 'session' is finished i.e. you successfully submit a project
> in R.E.DD.B.
> You can check this by looking for the project you just submitted using
> the "download section" of R.E.DD.B.
> (using for instance your lastname as "Author lastname")
>
> # The current 'session' has expired: A session is automnatically closed
> after 20 minutes
> Consequently, nothing has been recorded in R.E.DD.B., and you need to
> start all over from the beginning.
> You can check this by looking for your project in R.E.DD.B. if it has
> been (or not) recorded.
> (using the "download section" of R.E.DD.B.)
>
> # You did not allow our web server to use Cookies.
> (Change the setting of your browser and accept the Cookies)
>
> # Or you did not start a 'session' yet, and the way you access R.E.DD.B.
> is forbidden...
> /
>
>
> I also try to download the installation of R.E.D and there is also some
> problem for registration. Is it possible for your check for it?
>
> Thank you very much
>
> Best wishes
>
> Albert
>
>
>
>
> On 12/01/2011 09:06 AM, FyD wrote:
>> Dear Albert,
>>
>> If you look at literature, you can find:
>> - the work of the group of Woods:
>> http://www.tandfonline.com/doi/abs/10.1080/08927020701710890
>> -> i.e. for GLYCAM based on RESP charges
>> - the work of the group of Gould
>> http://onlinelibrary.wiley.com/doi/10.1002/jcc.20675/abstract
>> -> i.e. for GAFF.
>> You could look at the work of Stephane Abel about glycolipids
>> See http://www.ncbi.nlm.nih.gov/pubmed/21192681
>> http://q4md-forcefieldtools.org/REDDB/project/F-72/
>>
>> Thus, I think you should follow your idea& demonstrate it works ;-)
>>
>> You could use R.E.D. Server to derive RESP or ESP charges and build
>> the corresponding force field libraries for POPE and derivatives.
>>
>> I CC this email to Stephane in case it does not read it...
>>
>> regards, Francois
>>
>>
>>> I am going to build a membrane system with POPE lipids with
>>> Amber99SB-ILDN (for protein) + GAFF (for both lipids and ligand). The
>>> system would be built from Desmond and I am going to assign the above FF
>>> in Amber. Since partial charge is quite important for MD, I am wondering
>>> will the AM1-BCC method good enough for membrane lipids? If it not, what
>>> kind of method should I use for assign partial charges?
>>>
>>> Someone suggested me that the partial charges calculation method should
>>> be at least "Fit to electrostatic potential charges" for MD system. I am
>>> wondering, is it possible to achieve this in Amber partial charge
>>> calculation methods?
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
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>
>



           F.-Y. Dupradeau
                 ---
http://q4md-forcefieldtools.org/FyD/


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Received on Thu Dec 01 2011 - 01:30:03 PST
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