From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Wed Jan 21 2015 - 04:38:17 CST
Dear Javad,
NAMD does not try to be everything to everyone. For points 2 to 4 in your
list, LAMMPS is probably the go-to package. A lot of your point 1 can
actually be scripted in NAMD. Not sure what you mean with "multiple Tcl
forces". One script can apply as many forces as you want. And you can do
BAR in NAMD (or rather by prostprocessing data from NAMD).
Jerome
On 21 January 2015 at 08:54, JAVAD NOROOZI <noroozijavad_at_remove_yahoo.com>
wrote:
> 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
> ,...)
>
>
> Javad
>
>
>
>
>
>
>
>
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