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7 votes

To what extent can coarse-grained models retain the essential quantum mechanical characteristics of a system?

Generally, in multi-scale modelling, QM characteristics are irrelevant. Most of the processes that we study for these multi-scale modelling are thermodynamics driven. So, I will be very surprised if ...
Roshan Shrestha's user avatar
1 vote

How to use martinize.py?

As per the README we can invoke martinize as follows: martinize.py -i input.pdb -o output.pdb I ran the command on a PDB of 4poj And I get the following output ...
Vandan Revanur's user avatar
1 vote

Understanding use of Machine Learning in Multiscale Enhanced Sampling

Since this is not an active problem for the researcher anymore, I'm removing it from the unanswered queue, but if anyone wants to write another answer, please just comment here and I will remove this ...

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