Dear AMBER
During MM-PBSA, water molecules were striped out, according to the script.
In fact, I was wondering, what is the case if there is a water molecule makes a bridge between the ligand and the active site.
Should I rename it to something else except WAT and define in prmtop file, to keep it in MM-PBSA calculation?
Any kind of help would be appreciated.
Thanks in advance
W. Flak
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Received on Mon Oct 04 2010 - 15:30:03 PDT
