I am trying to use GMXPBSAS to calculate the ligand binding energy, but
this program will delete all solvent molecules automatically. In this
case, I have to merge the protein and crystal water into a single .itp
file so that GMXPBSA treat the crystal water as a part of protein....
However, I am not sure how can we to do this....
thx a lot
On 06/15/2015 12:24 PM, Mark Abraham wrote:
What are you trying to achieve? Whether you need to do something like you
tried below depends on the objective.
Mark
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