Dear users,
Is it fine to break a long SMD run into shorter runs? i.e. If i need to
extend the distance between two atoms from 28 Ang to 150 Ang, can it be
done by extending first from 28 to 50 in 1st run; 50 to 72 in 2nd run and
so on...( i am keeping the amount of extension and nstlim same for each
run, so that velocity remains constant)?
I noticed that when i restart SMD simulation from previous run, the
dist_vs_t file generated for each run, shows a sudden drop in force and
work values.. something like this:-
-------------------------
tail dist_vs_t_1st_run
50.65898 49.57840 6.48350 41.66170
50.65899 49.59062 6.41020 41.66177
50.65900 49.60516 6.32301 41.66184
-------------------------
head dist_vs_t_2nd_run
49.60516 49.62175 -0.09953 0.00000
49.60517 49.63818 -0.19805 -0.00000
49.60518 49.65316 -0.28789 -0.00000
-----------------------------------
I am a bit confused regarding this output..I was expecting that the values
will be more continuous here...Is is an expected behaviour? Or am i doing
something wrong?
Thank you
Asmita
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Received on Mon May 11 2015 - 00:00:02 PDT
