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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.

Best
Yajie

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