[gmx-users] Re: gmx-users digest, Vol 1 #464 - 2 msgs
George Patargias DPhil
GEORGEP at biop.ox.ac.uk
Wed May 21 13:45:01 CEST 2003
I would like to ask som things about the pulling code. I am
interested in reconstructing a PMF of a small molecule through
a membrane transporter protein. I have data from AFM type of
calculation but I am wondering how could get the PMF out of them.
Is the umbrella sampling type of calculation any more advantageous...?
Thanks in advance
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