search

nilesh-iiita / sire

Automatically exported from code.google.com/p/sire
0 stars 0 forks source link

Bad dynamics - CHARMMSwitchingFunction #4

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?

Run a MD simulation with a CHARMMSwitchingFunction and a feather != to the 
cutoff

What is the expected output? What do you see instead?

The energy is not conserved and the system blows up

Original issue reported on code.google.com by julienm...@googlemail.com on 10 Feb 2011 at 9:39

GoogleCodeExporter commented 9 years ago 
We are moving towards using OpenMM to run dynamics, and towards using 
non-group-based cutoff schemes in Sire (so ditching CHARMMSwitchingFunction), 
so I think that this problem can be noted, but no need to be fixed.

Original comment by chryswo...@gmail.com on 10 May 2013 at 11:11