[gmx-users] Simulation a labeled protein

Faezeh Nami fnami83 at gmail.com
Thu Jul 21 11:43:37 CEST 2011


Dear all

I am trying to simulate a protein which a label  (a small organic molecule)
is covalently attached to a cysteine. Worth to say there is no label in the
original pdb file of protein and it was attached to the Cys. using a
software.
Should I insert the label parameters into the conf.gro file or I need to
modify a force field? If there is someone who has experiences in such
systems, please have some advice.

Thanks in advance,
Faezeh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110721/4873cfe6/attachment.html>


More information about the gromacs.org_gmx-users mailing list