On Mon, Aug 12, 2013, Moacyr Comar wrote:
>
> I had tried run the simulations described in the tutorial A.15 (A room
> temperature ionic liquid) with amber9 and change the ionic liquid used in
> this tutorial by omin pf6. However, the minimization step do not produce
> any min.out at all when I use those commands and it does when I change
> ntb=1 for ntb=0 and igb=6. Does anyone have any idea how I can use boundary
> conditions with the ionic liquid?
>
> the min.in of the tiutorial is:
>
> &cntrl
> imin=1, ntpr=100, ntwx=100, maxcyc=10000,
> ntb=1,
> &end
We need to see the exact command line you used. There is generally no
reason for Amber to not create an output file (even if you inputs are
wrong; and lack of any output file has nothing to do with the nature of
the system you are running). Have you tried the usual: set maxcyc to 10,
ntpr to 1 and run the job interactively?
...dac
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Received on Mon Aug 12 2013 - 07:30:02 PDT
