[gmx-users] Nucleotides for charmm port
t.piggot at soton.ac.uk
Fri Sep 17 14:24:43 CEST 2010
Have you looked in the ffnabonded.itp and ffnanonbonded.itp? To me it
looks like all of the atom types/bonds/angles are there.
I have just made a very quick rtp entry from the stream file (see
attached) and it seems to work fine (but please do check it). Note the
very large charge groups, so you should use the -nochargegrp option of
David Parcej wrote:
> Hi all,
> Has anybody managed to use ATP with the charmm27 ff in gromacs 4.5? The
> forcefield files are missing atom and bond types and angle information.
> This is available for charmm, but I have only found it in "stream" file
> and have no idea how to convert it. It should be possible (for someone
> smarter than me).
Dr Thomas Piggot
University of Southampton, UK.
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