thank you!
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
On 04/29/2015 03:55 PM, David A Case wrote:
> On Wed, Apr 29, 2015, Robert Molt wrote:
>
>> I apologize for this very elementary question, but I am having
>> difficulty following parts of this conversation (and I would very much
>> like to understand all of the wisdom imparted). It was written, below:
>>
>> "5ns windows is also fine, you might want to extend this to longer if
>> that is easier for you to manage - I tend to try to shoot for 1 hour or
>> so run time per simulation -"
> I don't know why Ross does it this way, but it's just a matter of taste and
> convenience. I generally target about 1 day per individual run: if a machine
> crashes, I don't loose more than one day's calculation. But as long as your
> script is automatically running job "n+1" as soon as job "n" is completed,
> it's up to you how long each job lasts. There is no *scientific* reason to
> prefer 1 hr vs 1 day vs 1 week.
>
> ....dac
>
>
> _______________________________________________
> 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 Wed Apr 29 2015 - 15:30:03 PDT
