Dear GROMACS users,
I would like to run some simulations of systems combined of polyethylene oxide brushes and short homooligopeptides (alanine, 12 residues) using CHARMM force field with GROAMCS 4.0.5 version. I have used parameters from the CHARMM force field files from the newest version of GROMACS. I have prepared rtp files, converted the dihedral potential from type 9 to type 3 (Ryckaert-Bellemans) in ffbonded.itp. I can not prepare topol.top file when using pdb2gms -ff ... -f ... I am geting the following error message
Program pdb2gmx, VERSION 4.0.3
Source code file: resall.c, line: 344
Fatal error:
in .rtp file in residue cmap at line:
-C N CA C +N
Can I run these simulations with including CMAP.itp in 4.0.5 version. I have tried to omit the cmap.itp in the forcefield.itp, and removed [cmap] section in rtp and thus to neglect the CMAP correction, but I still got the same message. I have checked the mailing list but have not found answer to my questions. I would be very thanful for any suggestions and advice
Greetings
Zuzana
I would like to run some simulations of systems combined of polyethylene oxide brushes and short homooligopeptides (alanine, 12 residues) using CHARMM force field with GROAMCS 4.0.5 version. I have used parameters from the CHARMM force field files from the newest version of GROMACS. I have prepared rtp files, converted the dihedral potential from type 9 to type 3 (Ryckaert-Bellemans) in ffbonded.itp. I can not prepare topol.top file when using pdb2gms -ff ... -f ... I am geting the following error message
Program pdb2gmx, VERSION 4.0.3
Source code file: resall.c, line: 344
Fatal error:
in .rtp file in residue cmap at line:
-C N CA C +N
Can I run these simulations with including CMAP.itp in 4.0.5 version. I have tried to omit the cmap.itp in the forcefield.itp, and removed [cmap] section in rtp and thus to neglect the CMAP correction, but I still got the same message. I have checked the mailing list but have not found answer to my questions. I would be very thanful for any suggestions and advice
Greetings
Zuzana
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