[gmx-users] Forces and derivatives

Ken Rotondi ksr at chemistry.umass.edu
Fri Apr 8 22:39:28 CEST 2005

Hi all,

I was wondering if there was an easy way to output the energies and 
first derivatives for the 10 or 20 atoms with the largest energies? 
I've looked through the manual, but did not  find a way. Also, is there 
a way to determine if there are overlapping (sterically clashing) atoms 
in a structure?


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