Hi Eric,
You are correct, only 3rd order corrections are available in Sander. At the moment, as far as I know, unfortunately there are unfortunately no plans to include DFTB3 anytime soon.
Gustavo Seabra
Em 13/10/2014, à(s) 00:26, Eric Lang <eric.lang.pg.canterbury.ac.nz> escreveu:
> Dear all,
>
>
>
> I am interested in using the DFTB3 method for some QM/MM calculations.
>
>
>
> However, to the best of my knowledge, only SCC-DFTB and 3rd order corrections (SCC-DFTB-PA and SCC-DFTB-PR) are currently implemented in AMBER14.
>
>
>
> I was wondering if there is a way to use DFTB3 with the current version of AMBER14 or if there are any plans to implement this method in the forthcoming future?
>
>
>
> Many thanks in advance for your support,
>
>
>
> Eric
>
> This email may be confidential and subject to legal privilege, it may
> not reflect the views of the University of Canterbury, and it is not
> guaranteed to be virus free. If you are not an intended recipient,
> please notify the sender immediately and erase all copies of the message
> and any attachments.
>
> Please refer to http://www.canterbury.ac.nz/emaildisclaimer for more
> information.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 13 2014 - 06:00:06 PDT
