CCL: Tool to generate conformer database for ligand_like molecules
- From: "N. Sukumar" <nagams_._rpi.edu>
- Subject: CCL: Tool to generate conformer database for ligand_like
- Date: Sat, 06 Jul 2013 15:10:15 -0400
Sent to CCL by: "N. Sukumar" [nagams[a]rpi.edu]
Most of the popular cheminformatics and molecular modeling codes can do
this. MOE from CCG (chemcomp.com) has both systematic conformation search
and stochastic search options. You can set a maximum limit to the energy
sampled and/or the number of conformations generated.
Professor of Chemistry
Shiv Nadar University, India
"Pursue something so important that even if you fail, the world is better
off with you having tried." -- Tim O'Reilly
==============Original message text===============
On Fri, 05 Jul 2013 23:01:06 EDT "Bin Sun sunbinxod*gmail.com" wrote:
I want to achieve all the possible conformations corresponding to the
minimums on the potential surface of a ligand_like molecule.
To this end, I firstly need to generate as many as possible conformers by
rotating the rotatable bonds via some tools or software; Secondly, A
sifting stage is performed in which the "bad" conformers having
energies are excluded. To ensure that there are no important conformations
being omitted. the conformer database generated in the first step must be
as completed as possible.
Is there any tool or software that can generate completed conformer
database for ligand_like molecules ?
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