[gmx-users] protein mass center

Justin A. Lemkul jalemkul at vt.edu
Wed Jul 20 12:45:47 CEST 2011

Sajad Ahrari wrote:
> hi dear users
> is there any command in gromacs to determine mass center of a protein? I 
> mean to find out witch atom or residue stands for mass center.

No, but you can use g_traj -com to extract the coordinates of the center of 
mass.  From there, you can probably determine which residue is closest.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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