missing improper parameters for CHARMM force field.

Sal sria... at uci.edu
Mon Oct 12 19:25:34 CEST 2015


Just an update for the people that have same problem:
In the CHARMM FF the out-of-plane motion is handled by the IMPH keyword in 
the param file (see http://www.charmm.org/documentation/c32b2/parmfile.html
or
http://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-unix-html/node25.html),

However, to my understanding CP2K doesn't recognize those, but instead 
using OPBEND keyword under FORCEFIELD looks like to be working for me, just 
note that you need to use MM2 type with correct unit.


  
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