Hi AMBER users,
I'm working on a ligand-protein binding project and now I'm trying to
simulate the ligand-protein complex in a solvatecap (the size of solvatecap
is smaller than the size of protein). Is there any methods to restrain the
water molecules so that they can just move within the cap? I tried the
regular way (using RES and a force of 200kcal/mol*square angstrom) but the
waters still drifted away...Thank you in advance.
Yi An
Graduate student
Chemistry Department
Texas A&M university
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Received on Mon Mar 19 2012 - 13:30:03 PDT
