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[lammps-users] The fix shake command
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[lammps-users] The fix shake command

From: Yajie Lei <yajielei@...1044...>
Date: Fri, 24 Jul 2009 14:08:53 -0400

Dear LAMMPS users,

I am using fix shake command for CH2 group, cyclohexane (CH2)6. But I got the error message

"Shake clusters are connected"

I checked this means "A single cluster specified by the fix shake command must have a single central atom with up to 3 other atoms bonded to it". However, in this specific ring structure molecule, how can be only one central atom? Can anyone tell me how should I use this command for cyclohexane? 

And another question, is there any command in LAMMPS can exclude the intramolecular pair-wise interactions? I only want angle_style and dihedral_style potentials are used within one molecule, and the bond length is fixed.

Your help would be most appreciated.


Mechanical and Aerospace Engineering Department
School of Engineering and Applied Science
The George Washington University
Email: yajielei@...1044...