how gradually change (increase/decrease) pressure ?

From: ARTURAS ZIEMYS (ziemys.1_at_osu.edu)
Date: Mon Feb 27 2006 - 11:59:15 CST

HI,

Can anybody point to how gradually change (increase/decrease) pressure ?

I tryed by adding the lines at the end of my configuration file:
..
LangevinPistonTarget 500
run 50
LangevinPistonTarget 1000
run 50
.. etc.

At the second step when pressure is increased NAMD writes errors to encrease margins or disable useFlexibleCell.
Doing my way, should I include minimizations before each step ? Or do something another way ?

With best
Arturas

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