gradually pressure change (increase/decrease)

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 ?

With best

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