Dear All And Specially Dear Justin I read the toturial of Umbrella Sampling.It was very useful But there are afew question,of course about my work . 1-Is it necessary pulling one molecule along the line connecting their COMs?
2-I have a protein-drug complex,it has oriented in a ordinary direction in 3D space How can I say Gromacs to pul drug along that line? in the other words,are there any way to rotate system to an special direction? thanks in advance for your guides. Mohsen
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