[gmx-users] Coordinate file does not match topology

[David van der Spoel]

Sheyore Omovie wrote:
> Thanks Yang,
> Each of the residues in my *.gro have more H-atoms than in *.top. I 
> added the 21 H-atoms in [molecules] section of *.top. But grompp still 
> came up with the ff error: No such molecule type.
> Do i have to edit [moleculetype] section too?
> Rgds
> John
> 
> 

Please do not edit the topology file unless you are very sure what you 
are doing. You probably select a united atom force field and want to 
combine it with an all atom coordinate file. You will have to use the 
conf.gro that pdb2gmx produces.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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