Re: [AMBER] Amber16/DFTB and bromine

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Fri, 18 Aug 2017 22:51:19 -0300

Dear Amani,

> Em 18 de ago de 2017, à(s) 19:37, Amani Eshtiwi <eshtiwia2017.gmail.com> escreveu:
>
> On Fri, 18 Aug 2017 at 21:02, Gustavo Seabra <gustavo.seabra.gmail.com>
> wrote:
>
>> Dear Armani,
>>
>> What version of sander are you using? Is it the last version?
>>
>> There was a problem with the use of halogens parameter sets, which I
>> believe was solved in the most recent update. Please take a look at the
>> discussion here:
>>
>> http://archive.ambermd.org/201602/0069.html
>>
>> HTH,
>> —
>> Gustavo Seabra
>
>
> Dear Gustavo
>
>
> Thank you very much for your reply.
> I am using Amber 16 Sander 2016. Which version shall I use?

The problem should be corrected in this version. But just to be on the safe side, I’d recommend you use the most up-to-date one anyways.

What parameter set are you using? Can you tell us the name of the set?

Gustavo.
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Received on Fri Aug 18 2017 - 19:00:03 PDT
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