From: ARTURAS ZIEMYS (ziemys.1_at_osu.edu)
Date: Tue Feb 28 2006 - 11:44:08 CST
My system change volume (celbasisvectors too ...) upon I apply growing gradually pressure. However, at some point NAMD terminates job with errors, that may margins differs from the original.
I did not found a possibility in the manual and tutorials how to update cell data, say from *.xsc files; I mean between "run" commands. What I can it's just supply the new pressure (LangevinPistonTarget, etc.).
Is the any cure to the problem of udatting cell parametes despite manual interference ?
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