[gmx-users] partial charge and LJ parameters for CH3 in gromos forcefields
leilasalimi at gmail.com
Wed Feb 19 19:04:55 CET 2014
I have CH3 in my molecule and in gromos force filed partial charges for CH3
is 0 (as the united atom of the GROMOS forcefield) and It doesn't consider
single H atoms, but "includes" these H atoms into the C atoms. That means
that the CH3 group is just one LJ-bead in the GROMOS forcefield.
I need to know the charge for C and H separately, Do you know any solution
I wnat to use CP2K and as I understand correctly in CP2K I have to define
charges and LJ parameters for each atoms.
Is there any program available to convert gromacs file to other format,
like CHARM format?
Can anybody help me with that?
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