[lammps-users] Per Molecule Values

Ajay,

Here is an excerpt from my input file that dumps the per-molecule values you were asking about.

compute GYRm gps gyration/molecule

compute COMm gps com/molecule

fix GYRm gps ave/time 500 1 500 c_GYRm c_COMm[1] c_COMm[2] c_COMm[3] mode vector file GYRmol.ave

See http://lammps.sandia.gov/doc/fix_ave_time.html for info on the ‘fix ave/time’ command.

Cheers,

Coleman

Coleman Alleman

Graduate Research Associate

Department of Mechanical Engineering

The Ohio State University

614.688.3288

[email protected]…1776…