Dear All,
I am looking for any one who can tell me whether it is possible to solvate
the box with ligand along with water molecules. I have seen the TI tutorial
but it odes not solve my issue. I am actually interested learning the
effect of concentration on protein ligand complexation with the idea that
the effect of ligand is concentration dependent. I shall appreciate any
help.
I would also like to know if "solvatebox" command can be used for the
same. there are also "solvateshell" and "solvatecap" commands in LEAP.
Thank you
Regards
Ayesha Fatima
PhD candidate UM
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Received on Fri Jan 24 2014 - 00:00:02 PST
