## MCTEMP

Additional information about for Monte Carlo simulation. Should appear after the MONTEC keyword.

TMC=

Temperature for MC simulation (no parallel tempering)

NTEMP=

Number of temperatures, defines a parallel tempering MONTE CARLO scheme

LIST

The set of temperatures is readen from a list. After the MCTEMP line are the NTEMP lines. Each line contain : the trajectory number, the temperature, the initial center of mass displacment step, the initial quaternion displacement step

GEOM

The set of temperatures follows a geometric pattern

LINEAR

The set of temperatures follows a linear pattern

TEMPMIN=

The smallest temperature

TEMPMAX=

The largest temperature

X=

inital displacement for smallest temperature

Q=

initial displacement for lowest temperature quaternion displacement

XMIN=

inital displacement for the smallest temperature (not compatible with NTEMP=1 and LIST keyword)

XMAX=

initial displacement for largest temperature (not compatible with NTEMP=1 and LIST keyword)

QMIN=

initial displacement for the lowest temperature quaternion displacement (not compatible with NTEMP=1 and LIST keyword)

QMAX=

initial displacement for the largest temperature quaternion displacement (not compatible with NTEMP=1 and LIST keyword)

RESCALE=

Frequency to rescale displacement steps

SWAP=

Kind of swap, it can be NO (no exchange), SE(exchange only between successive temperatures, AE (all exchange-exchange MC, ie possible between all temperatures, this is all exchange)

SMOD=

number of steps without trying any swap

SPERCENT=

probability to try a swap each "SWAP" step

SDBG

print some information (mostly to debug)

OUT=

frequency for molden

SOUT=

frequency for output