[gmx-users] Free energy in many conformation of molecular

[mlyu]

Hello,

  I want to find a best (or stable) conformation for one molecular in water. 

First, I built many conformations for my molecular. Then, I run MD to get

local minima. I want to know the free energy difference for all conformation

in molecular. If one conformation had lowest free energy difference, I think 

it is better than others.

  Now I want to know the free energy difference between conformation N and 

conformation A.(N = A, B, C …, etc). Compare the results.

  I don’t know how to do this work.

 

Thanks in advance for your help,

 

 





MLYu 

Nation Taiwan University , Chemistry 

mlyu at rs350.ch.ntu.edu.tw

tel : 886-2-33661168
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