(Red keywords are not implemented)
❖ acceptance | ❖ nmol | ❖ upbuf |
❖ accum | ❖ ncores | ❖ biasphi |
❖ box | ❖ nratio | ❖ equiphi |
❖ coolstep | ❖ nstep | ❖ flex |
❖ cutoff | ❖ outname | ❖ fudgelj |
❖ dens | ❖ perturbation | ❖ fudgleclb |
❖ dieletric | ❖ press | ❖ lambdac |
❖ geom | ❖ rbuf | ❖ pcbmc |
❖ init | ❖ sampling | ❖ ntrialphi |
❖ iprint | ❖ seed | ❖ nsf |
❖ irdf | ❖ temp | ❖ savefraglib |
❖ isave | ❖ title | ❖ sfint |
❖ ljname | ❖ vratio | ❖ # |
❖ mstop | ❖ vstep |
Summary :
Keywords that MUST ALWAYS be declared :
ljname
ncores
outname
seed
upbuf
$end
Keywords that MUST be declared if initial configuration (outname.dat) does not exist or keyword init = yes/yesread :
dens
nmol
Default values :
accum = no
geom = 0
iprint = 1
isave = 1000
press = 1
temp = 298.15
vstep = 0