AMBER Archive (2005)

Subject: AMBER: AMBER 8 : Water cap problem

From: Guillaume Bollot (Guillaume.Bollot_at_chiorg.unige.ch)
Date: Mon Feb 14 2005 - 07:14:20 CST

Dear all users,
I have a problem in molecular dynamic simulation on a protein and water cap.
My problem is that one or two water molecules had extended beyond the
extent of the virtual box (Error message).
I restarted(IREST=1, NTX=5) my dynamic but the problem is the same.
Are there some solutions at this problem?
Thanks in advance.

BOLLOT Guillaume
Organic Chemistry Department
University of Geneva
30, quai Ernest-Ansermet
CH-1211 Geneva 4
tel. +41-22 379 6155
e-mail: Guillaume.Bollot_at_chiorg.unige.ch

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