[gmx-users] name of molecules at rtp archives!
Mark.Abraham at anu.edu.au
Thu Oct 5 00:52:18 CEST 2006
Samuel Silva Pita wrote:
> Hi GMXers,
> how can I find the names of the molecules that are represented at rtp archives?
> I'd tried to see at aminoacids.dat and at *bond.itp but I cannot find the names. For example: ETH, BA, ETHH, RTOL. Which molecules are these?
Umm, residue topologies are defined in the .rtp files, and that's the
only source of information, generally. Look at the bond connectivity and
write the structure down if you can't work out what they are from the
composition. There's enough information there for a computer to describe
the topology, so there ought to be plenty for a human.
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