[gmx-users] g_velacc

Dr. Vitaly Chaban vvchaban at gmail.com
Thu Nov 29 14:31:49 CET 2012

Dear All -

There is a -mol key for the standard g_velacc utility.

Would anyone please explain in simple words what it mathematically
means. Does the resulting VACF correspond to the center of mass of
molecule or to anything else?

Thank you.

Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark

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