AMBER: strange bug

From: Nelson Fonseca <>
Date: Mon, 16 May 2005 16:39:21 +0100

Experience is what you get when you don't get what you

                      -- Dan Stanford--

Dear all,

Im having a strange problem that I cannot understand in
mm_pbsa calculations. The total charge of my molecule is
When I look carefully all the output files that are
generated during the execution of the script, I have
noticed that the total charge from the sander_rec.out is
correct (+6) but when I look at the correpondent
sanmin_rec.out the total charge of my molecule is +3!! Im
using exactly the same topology file for the run!

Could it be a bug? It sounds to me very strange........

thanks in advance for your help

Nelson Fonseca
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Received on Mon May 16 2005 - 16:53:03 PDT
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