AMBER Archive (2005)

Subject: AMBER: setBox buffer in leap

From: Stern, Julie (jvstern_at_bnl.gov)
Date: Fri Feb 25 2005 - 12:43:19 CST


Hello Amber-ites,
      I am trying to use the setBox vdw buffer command in leap and
it doesn't seem to reset anything for me. I have to go into the .inpcrd
file
and change the last line and that appears to work. But, am I doing
something
wrong with setBox? Thanks.

--Julie

> setBox SSH vdw
 removing previous box..
Box dimensions: 7.460000 7.100000 9.319000
> setBox SSH vdw {20.0 20.0 20.0}
 removing previous box..
Box dimensions: 7.460000 7.100000 9.319000
> setBox SSH vdw 20.0 20.0 20.0
 removing previous box..
Box dimensions: 7.460000 7.100000 9.319000

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