[gmx-users] RE: Numbering in xtc and in conf.gro. Does it coincide?
vvchaban at gmail.com
Tue Jan 20 19:44:17 CET 2009
>> In other words, is information about the initial (in conf.gro)
>> numbering of molecules present in the xtc trajectory file? Looking at
>> the xtc using gmxdump I see the numbering always start with zero in
>> spite of the xtc-qrps arguments.
> All files number from 0 to natom-1. You have to do the remapping.
And the sequence of the groups in the xtc file is defined by the order
in xtc-grps. Right?
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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