- Support for rigid bodies added, e.g. potentials TIP, CAPSID and OTP.
The centre-of-mass and angle-axis derivatives are calculated in subroutine rigidfunc.f, so for pairwise
site-site potentials all that is needed are additional statement functions for these potentials and their
first derivative with respect to the distance.
- Guiding potentials changed. The new keyword GUIDE allows specification of a parameter,
guidecut, the RMS force below which the real potential is used.
- Glue potential for lead added.
- Keyword TSALLIS introduced for an alternative to the Metropolis
accept/reject step with Boltzmann statistics.
- Keywords BINARY, BLJCLUSTER and SHIFTCUT introduced for binary LJ systems,
ZETT1 and ZETT2 for Zetterling potentials, FAL and FNI for Farkas Al and Ni
potentials, ARNO, MULTIPLICITY for DFTB and
AXTELL for an additive Axilrod-Teller contribution.
Keywords NEWJUMP and PNEWJUMP for parallel runs with parallel tempering-like jumps
and JUMPMOVE for jump-walking parallel runs.
Keyword TABOO for runs with a taboo list.
- Keyword PERMDIST added for runs that minimise the distance between two structures by permuting
atoms.
David Wales
2020-07-07
