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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