[AMBER] build branched polymer in leap?

From: Sally Pias <sallypias.gmail.com>
Date: Tue, 12 Aug 2014 17:32:59 -0600

Hi all,

I would like to use leap to sequence together several organic residues
into a branched polymer. However, I am finding that leap expects to
build polymers from sequences of residues that can connect
"tail-to-head" only. Can anyone suggest a way to bond together several
residues into a branched structure?

The connectivity would be like so: tail of RES1 to head of RES2, tail
of RES3 to internal branch point of RES2, tail of RES2 to head of
RES4. Thus, RES2 is the "backbone" of the polymer and has three points
for bonding additional residues. All of the residues are already
defined in library files read into leap.

Thanks in advance for any suggestions!


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Received on Tue Aug 12 2014 - 17:00:02 PDT
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