I think the general rule in our species' evolutionary phase is you huff
and puff and blow all the resources you can, but as wisely as possible.
E.g. varying the random seed would be better than 'running identical
simulations different times', and the direction and scope of blowing
generally would depend on the kind of question being asked.
Bill
On 11/11/19 12:33 AM, Charles-Alexandre Mattelaer wrote:
> Hi all
>
> Just wanted to bump this message since I'm also curious. The manual says "
> Statistically relevant number of simulations
> must be performed to ensure reproducibility (and convergence) of the
> results." so it seems that up to this point the only way of checking
> convergence is running identical simulations different times and checking
> wether or not they end up with same results?
>
> Kind regards
>
> Charles-Alexandre Mattelaer
>
> Op za 26 okt. 2019 00:19 schreef Yang JIANG <jy1990217.126.com>:
>
>> Dear Amber Users,
>>
>>
>> I am now running NEB calculations with QM/MM.
>> I am wondering how to check the convergence of NEB calculations. As I
>> know, people usually check the convergence of NEB by checking the
>> convergence of the maximal force on NEB images. However, I don't know how
>> to print out the max force on the NEB atoms. Does anyone know how to do
>> that? Otherwise, is there an alternative way to check the convergency?
>>
>> Thanks a lot!
>>
>> Yang
>>
>> --
>>
>> Yang JIANG, Post-doc in O'Brien Lab
>> Department of Chemistry, Pennsylvania State University
>> 104 Chemistry building, Room #404, University Park, PA, 16802, USA
>> Phone: +1 (814) 880-9918
>> Email: jy1990217.126.com; yuj179.psu.edu
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>>
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Received on Mon Nov 11 2019 - 04:00:02 PST
