On 1/16/2013 4:35 PM, David A Case wrote:
>> 3. create LES, addles commands are:
> But I don't understand *why* you want to use LES here.
>
> The fact that you have chosen a "quantum" water model, and that you
> mention "nuclear quantization" in your email certainly suggests that you were
> led to LES by wanting to do a path-integral simulation; the easiest/best way
> to do that is to quantize the entire system (see the "full_pimd" examples in
> the test directory), and try to do that first. If you indeed want to quantize
> only part of the system, make sure you study the "part_pimd" examples, *and*
> make sure you use the "pimd" option in addles.]
I found "pimd" option in Amber12 manual under "8.3 More information on
the ADDLES commands and options".
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 16 2013 - 16:00:03 PST
