[gmx-users] fatal error in g_order
Justin A. Lemkul
jalemkul at vt.edu
Sun Feb 3 18:38:43 CET 2008
This issue is well-documented in the list archives. You need to create an index
group that specifies *only* the groups of interest in the index file, i.e. C16,
There is a post (I believe from Dallas Warren) that even gives examples of
make_ndx commands to create such groups, if you need that kind of help.
Quoting pragya chohan <pragyachohan at hotmail.com>:
> I am trying to do the bilayer analysis and want to calculate order parameters
> using g_order. I made the index using make_ndx command and selected the
> carbons sai 1-16 of my first chain and 17-33 of the other in same index file
> as two separate group. When I am giving this index file to g_order I get the
> Using following groups:
> Groupname: System First atomname: C1 First atomnr 0
> Groupname: POPC First atomname: C1 First atomnr 0
> Groupname: SOL First atomname: OW First atomnr 6656
> Groupname: oleoyl First atomname: C1 First atomnr 1820
> Groupname: palmitoyl First atomname: C1 First atomnr 832
> Reading frame 0 time 0.000 Number of elements in first group:
> Program g_order, VERSION 3.3
> Source code file: gmx_order.c, line: 160
> Fatal error:
> grp 1 does not have same number of elements as grp 1
> Please help.
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
jalemkul at vt.edu | (540) 231-9080
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