[gmx-users] .rtp files
paloureiro at ax.apc.org
Sat Sep 8 15:56:29 CEST 2001
I am still a "kindergarten" user of GROMACS, but already with serious troubles:
1)In the file ffgmx.rtp, we can read in the [ bondedtypes ] field that the dihedrals function is set to 1. But I do want to use both 1 and 3 functions in my molecule (DPPC). In fact, even after the [ dihedrals ] field of the [ DPPC ] molecule in the ffgmx.rtp file has been written explicitly by me, with both 1 and 3 dihedral functions, the ??.top output of pdb2gmx program contained only dihedrals of type 1 ! I have not forgotten to use the CP2, CP3 atom types in the type 3 dihedrals.
Must I re-compile the program, after making such modifications in the ??.rtp files ?
2)The program grompp complains that the angles in the [ angles ] field of my ??.top (output of pdb2gmx) don't exist in the ffgmx force field. Why ? I am surprised with that because the [ angles ] field in the .rtp file is optional, and I only have to write it down, should I want to override the .itp values.
Could anybody help me ?
Pedro L. Loureiro
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