Hello I ask to help. Now I study program GROMACS. Has taken for an example file PDB - the molecule of metane:
ATOM 1 CT MET 1 3.875 0.678-8.417 1.00 0.00 ATOM 2 HC MET 1 3.800 1.690-8.076 1.00 0.00 ATOM 3 HC MET 1 4.907 0.410-8.516 1.00 0.00 ATOM 4 HC MET 1 3.406 0.026-7.711 1.00 0.00 ATOM 5 HC MET 1 3.389 0.583-9.366 1.00 0.00 END Further I create files methane.gro And methane.top pdb2gmx-f methane.pdb-p methane.top-o methane.gro-missing With use OPLS of potential (a position 3 in the program pdb2gmx) 3) oplsaa OPLS-AA/L all-atom force field (2001 aminoacid dihedrals) The message, that is deduced fatal error - I can not find the description of the given atoms in base. Probably a mistake in the description of structure. The image of the report I apply. I work with the version for Windows. I ask to help.
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