Hello Chengming--
>
> I am currently running an all-atom minimization on a refined
> structure. I'd like to know how to enforce the PosDiffPot to
> maintain an RMSD of less than 1 Å throughout the minimization
> process.
The following snippet will give nonzero energy if the coordinates of
the atoms C, CA, N and O vary by more than 1 Angstrom RMSD from those
in file.pdb.
best regards--
Charles
from posDiffPotTools import create_PosDiffPot
refRMSD = create_PosDiffPot("refRMSD",
"name C N O CA",
pdbFile='file.pdb',
cmpSel=None)
refRMSD.setUpperBound(1)
refRMSD.setScale(100)
potList.append(refRMSD)
########################################################################
To unsubscribe from the XPLOR-NIH list, click the following link:
http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
