[gmx-users] drug-drug interaction energy

Manuel Azenha mazenha at fc.up.pt
Wed Apr 2 18:23:43 CEST 2014


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



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