Eurecon

Petr Popov

Updated: January 16, 2018


426
39

Free extension

Free
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Eurecon

Petr Popov

Updated: January 16, 2018


426
39
Equidistant Uniform Rigid-body Ensemble CONstructor. Here we presented a fast algorithm for the construction of rigid-body conformational ensembles, which possess two main properties: i) each generat

Equidistant Uniform Rigid-body Ensemble CONstructor. Here we presented a fast algorithm for the construction of rigid-body conformational ensembles, which possess two main properties: i) each generated conformation has a fixed RMSD with respect to the original conformation, ii) generated conformations are distributed uniformly over the sphere of axes corresponding to the rigid-body motions. The algorithm is very efficient, it does not require any standard RMSD computation between the conformations and has the O(N+M) complexity to generate the required rigid-body transforms, where N is the number of atoms in the system, and M is the size of the conformational ensemble. Eurecon is applicable to an arbitrary atomic system, thus, it could be used for molecular systems of various size and type.

Eurecon is an extension for SAMSON,
the integrated platform for molecular design.

To use Eurecon:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to add the extension to your account


When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.