[gmx-users] how to fix a position in the single eigenvector in essential dynamics sampling?

Bert de Groot bgroot at gwdg.de
Fri Aug 1 09:56:06 CEST 2008

xi zhao wrote:
> Dear users:
> I want to know: in EDS (essential dynamics sampling), how to fix the 
> eigenvector ,while the other degrees of freedom wiil be equilibrated. 
> how to set up? using the :linfix" in make_edi ?

yes, "linfix" with stepsize zero for the selected eigenvector


Bert de Groot, PhD

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
37077 Goettingen, Germany

tel: +49-551-2012308, fax: +49-551-2012302

More information about the gromacs.org_gmx-users mailing list