(no subject)

From: Christian Pilger <cpilger_at_oc30.uni-paderborn.de>
Date: Tue 13 Feb 2001 20:33:31 +0100

Dear AMBER-Users,

trying to get some idea of MD calculations, I worked in analogy to the
Biotin/Streptavidin tutorial, generating similar input files for my
protein/inhibitor complex.

When I tried to start the calulation on my PC (sander_classic, Suse 7.0,
Kernel 2.2.16, 256MB ram), it stopped with the following message in
the output-file: "Npairs =13253296 Exceeds Max= 9000000".
However, the same input files do not give any problems on an SGI Octane
(R12k, 1GB ram).

Thus I think the failure on my PC is due to some value, that has to be
modified in the source code. Can somebody help me with that ?
And, more generally, how much do the version for different architectures
differ in terms of restrictions to the size of the system to be examined ?




 Dr. Christian Pilger

    Istituto di Strutturistica Chimica "Giordano Giacomello"
    C.N.R. - Sezione di Trieste
    Area Science Park - Basovizza
    Strada Statale 14 - Km. 163.5
    I-34012 Trieste/Italy

   Tel.: +39+040+226881
   Fax : +39+040+9221126
 e-mail: cpilger_at_oc30.uni-paderborn.de
Received on Tue Feb 13 2001 - 11:33:31 PST
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