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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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