Tutorial-l Mailing List

From: Mai Suan Li (masli_at_ifpan.edu.pl)
Date: Wed Nov 15 2006 - 04:39:49 CST

Hi, every body
I have used the configuration file (see attachment) to run equilibration
steps for stretching protein in the droplet with non-periodic boundary
conditions. However I did not get correct conformations after some runs.
I have used the same configuration file for the periodic BC case and it
was OK. To run non-periodic BC ,I have deleted the parts related to
periodic BC (PME and cell part). I don't know the reason why this file
does not work. I would appreciate very much if some one can have a look at
the file and let me know why.
Li


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