[gmx-users] xtc groups. order of atoms

Vitaly Chaban vvchaban at gmail.com
Wed Jan 21 18:08:21 CET 2009

Please anybody soothe me. If one uses xtc-grps is the order in the
traj.xtc determined by the order in conf.gro or in xtc-grps.

For example, if we have in conf.gro

and xtc-grps = ION2 ION1

is the order in traj.xtc -
ION1 then ION2 (as in conf.gro) or ION2 then ION1 (as in xtc-grps) ?

Thank you.

P.S. Well, I'm so lazy to dive into the code... :)

Vitaly V. Chaban, Ph.D.(ABD)
School of Chemistry
V.N. Karazin Kharkiv National University
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua,vvchaban at gmail.com
skype: vvchaban, mob.: +38-097-8259698

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