define = -DFLEXIBLE
integrator = cg
nsteps = 10000
emtol = 100.0
emstep = 0.01
;
nstxout = 100
nstlog = 50
nstenergy = 50
;
pbc = xyz
cutoff-scheme = Verlet
coulombtype = PME
rcoulomb = 1.0
vdwtype = Cut-off
rvdw = 1.0
DispCorr = EnerPres
;
constraints = none
执行gmx mdrun -v -deffnm em报错：Fatal error:
Your choice of number of MPI ranks and amount of resources results in using 12
OpenMP threads per rank, which is most likely inefficient. The optimum is
usually between 1 and 6 threads per rank. If you want to run with this setup,
specify the -ntomp option. But we suggest to change the number of MPI ranks
(option -ntmpi).
想请教一下在设计盒子尺寸时溶质的最大尺寸怎么计算，溶质溢出怎么办，最小化报错怎么解决
谢谢各位老师！