&SGE

Define run time parameters concerning Serial Generalized Ensemble simulations (see Chapter 6). It works with both serial and parallel versions of the ORAC program (see Chapter 11). When reporting SGE simulations obtained by BAR-SGE method, please cite Ref. [56].

OUTPUT FILES:

SGE_DF - In the serial version of ORAC, this file is written in the working directory. In the parallel version it is written in the PAR0001 directory. The file reports the average dimensionless free energy differences between ensembles (see Eq. 6.28) along with the errors calculated by Eq. 6.29 (see top of the file). The file is updated in time intervals defined by the parameter $L_b$ of the command STEP (see below).

SGE_ENERGY - In the serial version of ORAC, this file is written in the working directory. In the parallel version it is written in the PARXXXX directories. The file reports the energies of the system (see top of the file) including the ensemble index corresponding to the current replica (e.g. the number $n$ if the current ensemble of the replica is $\Lambda_n$). The file is updated in time intervals defined by the parameter $L_c$ of the command STEP (see below).

SGE_HISTOG - In the serial version of ORAC, this file is written in the working directory. In the parallel version it is written in the PAR0001 directory. The file reports a histogram related to the (replica) population of the various ensembles. The file is updated in time intervals defined by the parameter $L_b$ of the command STEP (see below).

The following commands are allowed in the &SGE environment:

FIX_FREE_ENERGY, PRINT_ACCEPTANCE_RATIO, PRINT_WHAM, SEGMENT, SETUP, STEP, TRANSITION_SCHEME, ZERO_FREE_ENERGY