[gmx-users] Charmm to Gromacs: Polyols force field

[Eudes Fileti]

Olá pessoal,

Recently, McKerrel published his CHARMM force field to polyols (JCTC, 2009,
5, 1315).
I am very interested in using it in GROMACS.

For this, I began the transfer of the parameters with the following recipe:

1) All atom types were added to the atomtypes.atp file;
2) All bonded parameters (bonds, angles, ub, dihedral and impropers)
were added to the ffbonded.itp file;
3) van der Waals and Coulomb parameters were inserted properly
in ffnonbonded.itp;
4) The residues were created in a new file named polyols.rtp.

Well, pdb2gmx works fine! It generates the restraints file (posre.itp),
configuration file
(conf.gro) and topology file (topol.itp).  But when I run it in grommp, the
default for
parameters are not found. Something like:

ERROR 6 [file topol.top, line 40]:
  No default Bond types

I know I can insert the parameters by hand in each .top file generated by
pdb2gmx.
But what I need to do, so that grompp recognizes the default values
automatically.

Did I forgot some file? I'm making some mistake?

Any suggestion is welcome!

Muito obrigado!
eef

_______________________________________
Eudes Eterno Fileti
Centro de Ciências Naturais e Humanas
Universidade Federal do ABC — CCNH
Av. dos Estados, 5001
Santo André - SP - Brasil
CEP 09210-971
+55.11.4996-0196
http://fileti.ufabc.edu.br
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