Xplor-NIH versions 3.0 and later are based on Python3. Scripts in the
eginput subdirectory have been updated to work with this version. Old
user scripts should be *mostly* compatible with the new version, the
primary cause for problems being the print statement, which is now a
function requiring parentheses. So
print "value"
should now be
print("value")
.
New in this release:
XPLOR-NIH also includes an new internal variable module (IVM) which allows one to perform efficient molecular dynamics and minimizations using internal coordinates, such as torsion angles. The IVM permits one to do combined torsion angle/rigid body dynamics, torsion angle/cartesian coordinate dynamics, etc. We have found that a 6th order predictory-corrector integrator utilizing a time-varying, automatically time step size provides large computational advantages over the other X-PLOR dynamics engines.
When publishing work which utilizes Xplor-NIH, please cite:
To obtain the source code of XPLOR-NIH please contact either