[gmx-users] name of molecules at rtp archives!

Mark Abraham 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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