[DFTB-Plus-User] Implicit solvent models

[Sharma SRK Chaitanya Yamijala]

Dear Markus,

Thank you for your suggestion. My university has access to Amber (though I
haven't used it anytime), so I will give a try.

Thanking you,
Sincerely,
Sharma.





--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Wed, Oct 12, 2016 at 7:46 AM, Markus Kaukonen <markus.kaukonen at iki.fi>
wrote:

> Dear Sharma,
>
> Within amber package there is qm/mm where qm can be dftb+.
> According to the manual this can be then embedded in Generalized Born
> implicit solvent.
> See http://ambermd.org/doc12/Amber16.pdf
> section 10.1.3. Generalized Born implicit solvent
>
> terveisin, Markus
>
> ps. unfortunately amber costs at least $500 ...
>
> On 11 October 2016 at 20:41, Sharma SRK Chaitanya Yamijala <
> sharmajncasr at gmail.com> wrote:
>
>> Dear all,
>>
>> Is there any way to incorporate the solvation effects (implicitly) in
>> DFTB+? I am trying to simulate donor-acceptor complexes (thiophene and
>> fullerene). While simulating the charge-transfer state (based on the
>> energies obtained using DFTB+) we are not getting expected results. So, we
>> would like to incorporate the dielectric environment and give a try. Any
>> suggestions?
>>
>> Maybe, irrelevant to this thread: When we can expect the new release of
>> DFTB+ (I mean the month or year)? And, does it include the Solvent
>> corrections and TDDFTB?
>>
>> Thanking you,
>> Sincerely,
>> Sharma.
>>
>>
>>
>>
>>
>>
>> --------------------------------------------------------------------
>> Sharma
>> http://www.chem.rochester.edu/groups/huo/people/
>>
>>
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>
>
>
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