Il 17.01.2016 04:17 David Case ha scritto:
>> On Jan 16, 2016, at 2:12 PM, Stefano Sarao S215563
>> <stefano.sarao.studenti.polito.it> wrote:
>>
>> I am applying the tutorial "Create parameter and coordinate files for
>> Sustiva" (http://ambermd.org/tutorials/basic/tutorial4b/) to the
>> molecule I attached in this mail.
>
> oh, my. antechamber is intended to be run on small, drug-like
> molecules. It is trying to do a quantum chemistry geometry
> optimization on your system.
>
> The program should to better error checking (e.g. on the number of
> atoms). But for now, you will have to break your molecule into pieces
> to get the proper parameters.
>
> ...dac
>
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Hi,
Thank you for your reply.
I already tried this approach.
I broke the molecule in four pieces but it still gave error. How many
atoms should I simulate to get a proper result?
Stefano
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Received on Sun Jan 17 2016 - 03:00:03 PST
