Hi, all
I wonder if there is a command in Amber that allows me to extract the potential energy of a solute (for example, an ion) with all the water molecules? Since the total energy in the output file includes the water - water interactions too.
I understand I can do two calculations, with the solute and without the solute and substract the two total energies. But I think that is not a good way since I am substract two large numbers where the errors might be bigger that the difference.
Thanks for your kind help!
Sincerely
Zhen
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Received on Sun Sep 21 2008 - 05:11:21 PDT
