From: Arneh Babakhani (ababakha_at_mccammon.ucsd.edu)
Date: Tue Feb 28 2006 - 12:44:58 CST
Hi Arturas,
I've noticed this error too. I think it occurs (and NAMD aborts) because
your volume is decreasing at a fast rate. (Eventually, your volume
should plateau and remain constant). Do you have any constraints on your
system?
Arneh
ARTURAS ZIEMYS wrote:
>Hi,
>
>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
>Arturas
>
>
>
>
>
>
-- ---------------------------- Arneh Babakhani University of California at San Diego Physical Chemistry / Department of Chemistry & Biochemistry Laboratory of Prof. J. A. McCammon 9500 Gilman Drive MC 0365 La Jolla, CA 92093-0365 (619)895-6540 (858)534-4974 (FAX) http://mccammon.ucsd.edu/~ababakha/ ababakha_at_mccammon.ucsd.edu
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