On Mon, May 17, 2010 at 7:34 PM, Homa Azizian <homa.azizian.anu.edu.au> wrote:
> Hi Amber users,
> I get a large out file ( ntpr = 100, ntwx = 500, ntwr = 1000), now I want to extract the energy profile but I want to reduce the number of frame. for example every 1 ps (insted of every 0.2 ps).
> Is it possible to do this?
> Thank you in advance for your help
General speaking, if you read the manual carefully, you can find out
that these three variable represent how frequently sander output three
different information. You need to check dt value in order to control
your energy profile frequency.
For example:
DT=0.02, ntpr=100, your energy terms got printed out every 0.2 ps,
so you want to reset ntpr to 500 in order to print them out for every
1 ps.
Best,
--
Mengjuei
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Received on Fri May 21 2010 - 15:00:04 PDT
