createreservoir

Create a structure reservoir for use with reservoir REMD simulations.

createreservoir <filename> ene <energy data set> [bin <cluster bin data set>] temp0 <temp0> iseed <iseed> [velocity] [parm <parmfile> | parmindex <#>] [title <title>]

<filename> File name of the reservoir to create.
ene <energy data set> Data set with energies corresponding to frames.
[bin <cluster bin data set>] Data set with bin numbers (for RREMD=3).
temp0 <temp0> Reservoir temperature.
iseed <iseed> Reservoir random number seed.
[velocity] Include velocities in the reservoir.
[parm <parmfile> | parmindex <#>] Associated topology.
[title <title>] Reservoir title.

Create structure reservoir for use with reservoir REMD simulations using energies in <energy data set>, temperature <temp0> and random seed <iseed> Include velocities if [velocity] is specified. If <cluster bin data set> is specified from e.g. a previous ’clusterdihedral’ command, the reservoir can be used for non-Boltzmann reservoir
REMD (rremd==3).