[gmx-users] lie calculations

Graham Jackson graham.jackson at uct.ac.za
Wed Sep 12 17:34:33 CEST 2018

Hi All
I have looked at the manual and can execute LIE but I want to understand the process.  The manual gives instructions but no background theory. The theory I have seen does not explain how GROMACS does the calculation.   I have a simulation of a ligand bound to a receptor embedded in a POPC membrane.  I also have a simulation of the ligand in water.  I use these two for the lie calculation.  Is this correct and does the choice of water (spc TIP3P Tip4P) matter?


Professor Graham E Jackson
Department of Chemistry
University of Cape Town
South Africa
+27 21 650 2531

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