Re: gradually pressure change (increase/decrease)

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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