Hi,
In general a 'large' molecule is splitted into well defined elementary
building blocks of 'small' size. Charges are derived for these
elementary building blocks, from which molecular fragments are
generated. Then, in a second step the generated molecular fragments
are associated to form the input 'large' molecule.
This approach is at the basis of the construction of biopolymers such
as proteins, nucleic acids and oligo/polysaccharides.
See Cieplak et al. Application of the multimolecule and
multiconformational RESP methodology to biopolymers: Charge derivation
for DNA, RNA, and proteins. J. Comput. Chem. 1995, 16, 1357-1377
&
http://q4md-forcefieldtools.org/Tutorial/
It can be potentially extended to all types of regular/non-regular
polymer and/or any type of large molecules.
regards, Francois
> It would be good if you provide some more info about your system
> like how many atoms and how many molecules? Also what error message
> do you get from antechamber? What version of antechamber are you
> using and if you can get the charges for smaller systems with the
> same gaussian commands followed by the same antechamber
> command/version?
>
> Hamed S. Hayatshahi
> PhD student of Medicinal Chemistry
> University of Utah
> ??? ???? ????? ????????
> ??????? ?????? ???? ??????
> ??????? ????
>
> On Aug 5, 2013, at 1:03 PM, Morteza Chehel Amirani
> <chehelam.ualberta.ca> wrote:
>
>> Hello
>>
>> I have obtained gesp file for a large system of atoms using Gaussian but
>> antechamber was not able to create Resp charges for this large system. I'm
>> wondering if there is any way to solve this issue? Any comment is
>> appreciated.
>>
>> Sincerely
>> *Morteza Chehel Amirani*
>> PhD Candidate
>> Department of Mechanical Engineering
>> University of Alberta
>> 6-29 Mechanical Engineering Building
>> Edmonton, Alberta, T6G 2G3
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Received on Thu Aug 08 2013 - 03:00:02 PDT
