-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Hello Mukesh--
> I am trying to build and refine a tetramer structure
> starting with a monomer structure with distance and
> RDC constraints. How do I incorporate NCS potential
> in python script for symmetric oligomers.
you have two options:
1) use the Python PosDiffPot. In your case the setup would be something
like:
from posDiffPotTools import create_PosDiffPot
ncs=PotList("ncs")
segids=['A','B','C','D','A']
for i in range(4):
ncs.append( create_PosDiffPot("ncs%d" % i,
"segid %s" % segids[i],
"segid %s" % segids[i+1]) )
ncs.setScale(1000)
2) use the XPLOR ncs term
For a multimer like this, there will also be a symmetry axis. Properly
defined distance and RDC restraints will likely help maintain the proper
symmetry relationship between subunits, but you may also want to add
explicit distance symmetry restraints, either using the XPLOR NOE
SYMMetry term, or using the Python DistSymmPot.
best regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.10 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/>
iEYEARECAAYFAkrXbjAACgkQPK2zrJwS/lbyhwCfas2skaIGRumeBqIr1IP0mEOM
2BoAn0Snh/3tzJVq99VYn4suYzR6ibEv
=hFgL
-----END PGP SIGNATURE-----
