Hi amberists
when I carried out a minimization for my case, two bonds including platin were broken and another bond was produced.
my case is a platium molecule in middle of a carbon nanotube, that I added missing bond, angle and nonbond parameters for producing input.
when I carry out a simulation by platinum molecule alone, there isn't any problem.
in addition, two bonds are broken when the shake is off in minimization,
since the simulation wasn't carried out when the shake was on in minimization.
how could I resolve this problem?
best regards.
Z. Khatti, Ph.D student of Physical Chemistry,
Department of Chemistry, Iran University of Science & Technology,Tehran, Iran
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Received on Sat Feb 22 2014 - 22:00:02 PST
