Hi all,
I've got a small peptide, and I'd like to add individual water molecules
one at a time to see their affect on the peptide dynamics. What's the
optimal way to place the waters randomly without having them overlap? As I
expected,
solvated_peptide = combine {peptide TP3 TP3 TP3 TP3}
places the 4 TIP3P waters right on top of each other.
Ideally, I'd be able to do this entirely within leap; it's fine that the
placement would be random.
Eric
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Received on Fri Sep 11 2015 - 13:30:03 PDT
