[gmx-users] run MD in vacuum

dgfd dgdfg roinato at mail.ru
Thu Dec 5 16:16:18 CET 2019


This settings work, but version isn't newest.

integrator<---->=<----->md
dt<----><------>=<----->0.001
nsteps<><------>=<----->10100000
nstxout><------>=<----->10000
nstcalcenergy<->=<----->100
nstenergy<----->=<----->100

cutoff-scheme<->=<----->group
pbc<--->=<----->no
nstlist>=<----->0
rlist<->=<----->0
ns_type>=<----->simple
coulomb-modifier<------>=<----->none
vdw-modifier<-->=<----->none
rcoulomb<------>=<----->0
rvdw<-->=<----->0

Tcoupl<><------>=<----->V-rescale
tau-t<-><------>=<----->0.1
tc-grps><------>=<----->system
ref-t<-><------>=<----->298.15

Pcoupl<><------>=<----->no


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