[gmx-users] doubts on g_confrms output

Tsjerk Wassenaar tsjerkw at gmail.com
Sat Feb 12 09:07:12 CET 2011


The error message says the number of atoms in the first frame is not what
was expected. That indicates the reference structure didn't match, which
suggests the pdb file with the fitted structures wasn't used as reference.
Solution: give the fitted structures both as reference (-s) and as
trajectory (-f) with trjconv.



On Feb 12, 2011 2:19 AM, "Mark Abraham" <Mark.Abraham at anu.edu.au> wrote:

On 12/02/2011 3:45 AM, Kwee Hong wrote: > > Hi Mark, > > I tried but with
this error: > > Fatal erro...
OK. I don't know why two frames with different numbers of atoms are written.
Maybe g_confrms -one is useful. Or you can chop apart the PDB by hand in a
text editor.


> ________________________________ > From: Mark Abraham <
Mark.Abraham at anu.edu.au> > To: Discussion...

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