[gmx-users] Charmm to Gromacs: Polyols force field
fileti at ufabc.edu.br
Sun Aug 22 19:42:43 CEST 2010
Recently, McKerrel published his CHARMM force field to polyols (JCTC, 2009,
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
4) The residues were created in a new file named polyols.rtp.
Well, pdb2gmx works fine! It generates the restraints file (posre.itp),
(conf.gro) and topology file (topol.itp). But when I run it in grommp, the
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
But what I need to do, so that grompp recognizes the default values
Did I forgot some file? I'm making some mistake?
Any suggestion is welcome!
Eudes Eterno Fileti
Centro de Ciências Naturais e Humanas
Universidade Federal do ABC — CCNH
Av. dos Estados, 5001
Santo André - SP - Brasil
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