Dear all,
I need help for doing minization in LAMMPS. I want to fix the distance between two atoms ( non-bonded atoms) and minimize the other atoms for many values of this distance. I tried alot, but couldn’t suceed. Can somebody help me ?
Eg: i have two ethanols. I want to fix the C-C distance and do minimization as a function of this distance.
Thanks in advance.
Regards,
Sandeep
Dear all,
I need help for doing minization in LAMMPS. I want to fix the distance between two atoms ( non-bonded atoms) and minimize the other atoms for many values of this distance. I tried alot, but couldn’t suceed. Can somebody help me ?Eg: i have two ethanols. I want to fix the C-C distance and do minimization as a function of this distance.
Use fix spring
Axel.
Dear all,
I need help for doing minization in LAMMPS. I want to fix the distance between two atoms ( non-bonded atoms) and minimize the other atoms for many values of this distance. I tried alot, but couldn’t suceed. Can somebody help me ?Eg: i have two ethanols. I want to fix the C-C distance and do minimization as a function of this distance.
Use fix spring
Or use fix setforce to remove the force on the two atoms.
Axel
Thanks Axel. setforce zero option helped me.
Regards,
Sandeep