Use extendedSystem or cellBasisVector?

From: Ching Wong (wongcw_at_TITAN.SFASU.EDU)
Date: Wed Mar 22 2006 - 16:45:45 CST

Hi all,

    When running MD, should we use extendedSystem or cellBasisVector?
Which do you use after getting xsc file from the first step?
Do you always check the size of the system and reset when going on to
the next steps?

Please give me some clues (thanks a lot! )

I did
1. waterMD, (heat from 0K to 600K, then minimize)
2. then Emin,
3. then go on to HE (350K)
4. production run

Originally the box size was 76 76 80
It always get bigger after heating, so I ran water MD with the same
size and found out the system got bigger, i went back reset the size
like 80 80 82 and rerun waterMD. It created spaces (lower water
density) around the edges. I went on to step 2 (Emin) and there were
spaces there too. At the end of step 3 (HE), the water density was
pretty even.

Should we use extendedSystem instead of cellBasisVector determined by
the size of each step?



This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:41:47 CST