Hi all,
so this ist yet another question concerning this error message, but I
searched the archive/wiki and tried out very much (incl. dos2unix *),
so I write to the list myself and hope, someone has an idea:
I set up a system consisting of 110 molecules lipids (à 46 atoms), a
peptide (187 atoms) and 6868 water molecules (à 3 atoms)
--> I have 25851 atoms calculationally and this is also what my .pdb tells me.
My topology contains:
-------------------------------------------------------
#include "ffG53a6.itp"
#include "lipid.itp"
#include "protein.itp"
;water
#include "spc.itp"
[ system ]
; Name
110 lipids + protein + water
[ molecules ]
; Compound #mols
Protein 1
Lipid 110
SOL 6868
-------------------------------------------------------
So the compounds seem to be correct.
If I execute grompp, it tells me, that there are 55 coordinates too
much in the topology:
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: grompp.c, line: 448
Fatal error:
number of coordinates in coordinate file (solvated.pdb, 25851)
does not match topology (topol_solvated.top, 25906)
-------------------------------------------------------
I cannot find out, where 55 coordinates should come from!
Did anyone encounter such a problem before and can tell me what the reason is?
Thanks and have a nice weekend
Volker
--
###################################
Volker Wirth
Center for Medical Physics and Technology
Biophysics Group
FAU Erlangen-Nuremberg
Email: vwirth%at%biomed.uni-erlangen.de
###################################
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
