[gmx-users] drug-drug interaction energy

[Manuel Azenha]

Dear all,

 

When I simulate a solution of a drug in water/methanol to study the
self-aggregation, and try to determine the interaction energy between the
drug molecules , I'm getting net positive values whatever the drug. I'm
simply defining the drug groups in .mdp. Should it be entered some other way
?

 

Thanks,

Manel