NAMD Non-features

Date: Wed Jan 21 2015 - 01:54:50 CST

To dear developers,
In a few month working with NAMD , i came across with some important Non-features which hinder working with NAMD.
NAMD does not support...

1. non-equilbirum MD (multiple tcouple  , multiple tcl forces, examples are measuring thermal conductivityand shear viscosity)

2. dummy or virtual sites (except for TIP4 water)

3. Rigid bond between two heavy atoms

4. Rigid bodies

5. Efficient solvation free energy methods( i.e , Expanded Ensemble , BAR ,..)


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