[gmx-users] Umberella sampling

[mohsen ramezanpour]

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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