[gmx-users] intermolecular distance restraints (fwd)

Luca Monticelli monti at mail.chor.unipd.it
Tue Sep 18 15:37:04 CEST 2001

I am trying to run MD simulations on 2 proteins close in space; they have
different chain identifiers in the pdb file (.gro files do not support
multiple chains yet, right?). In order to keep the 2 proteins close in
space during the MD, I would like to use intermolecular distance
restraints, but I don't know how to do this with gromacs. The old version
(2.0) used to have big problems with this - the "normal" distance
restraint file (disre.itp, that we can include in the topology.top) only
works in the intra-molecular case, apparently, and does not allow distance
restraints between different protein chains - did anybody fix this?
Thank you in advance


Luca Monticelli
Department of Organic Chemistry
University of Padova
Via Marzolo, 1, 35131 Padova, ITALY
tel: +39 49 827 5324
fax: +39 49 827 5239
e-mail: luca.monti at chor.unipd.it

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