[gmx-users] groups to write to trr

Vitaly Chaban chaban at univer.kharkov.ua
Fri Aug 22 13:05:27 CEST 2008


Is it possible to write only the specified groups to the TRR
trajectory like using xtc-grps key for XTC?

We calculate VACFs and so need velocities to be written but only the
velocity of some groups are of interest, not of all the particles. The
"full" TRRs take extremely huge space...


Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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