Hello AMBER users,
I am doing some calculations using Sander. After having a look the out files
from a minimisation and a molecular dynamics simulation I have realized that
there are some differences in the energy terms.
For instance, in the output file taken from a minimisation, a term called
1-4 VDW" exists. However, that term does not appear in the out file taken
from a MD simulation but an energy term called "1-4 NB" exists.
I guess there are not any differences between the two energy terms I have
talked about. Am I right?
Any suggestions will be very appreciated.
Javier Perez
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Javier Perez
Chemistry Department
Universitat Autonoma de Barcelona
08193 Bellaterra (Barcelona)
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Received on Wed May 31 2006 - 00:11:58 PDT
