Dear all,
I want to perform a FEP using the Thermal Integration functionality of
sander, with softcore. Instead of mutating my ligand (a calcium ion
actually), I simply want to make it disappear. Do I need to run the TI
steps (removing charges + removing vdW) on 2 processes V0 and V1, using
the "groupfile" option, in this case ? Or can I simply simulate one
process ?
Thanks in advance.
Elodie Laine
Pasteur Institute
Structural Bioinformatics Unit
25-28, rue du Dr Roux
75724 Paris Cedex 15
FRANCE
+33 (0)1 44 38 94 82
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Received on Wed May 20 2009 - 16:19:09 PDT
