Dear All,
I want to do umbrella sampling between two molecules. So I have defined atoms in igr1 and igr2. Just want to know which one will be considered as reference group and which one is pulled?
Does igr1 becomes reference group by default?
Also if I have one heavy molecule 'A' (number of atoms and also weight) compared to other molecule 'B' then should 'A' be considered as a reference group? Or it does not matter
thanks
regards,
Jiomm
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Received on Fri May 31 2013 - 04:00:03 PDT
