[gmx-users] How to restrain small molecules in a region where the small molecules can move freely?

[wtzou]

Dear all,
I want to restrain some water in a big cluster where the water can move freely in the cluster but they cannot move out of the cluster. How can I do to implement the restrain?
Thank you very much!
Sincerely,
Wentian






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Institute of Theoretical and Computational Chemistry,Nanjing University
NO. 163 Xianlin Avenue,Qixia District,Nanjing ,Jiangsu Province
Nanjing 210023，China