HI gmx-users,<br>Iam simulating POPC lipids in water,I have done minimisation,equilibration and production, Till 2ns ran fine but when iam trying to run 2.5 ns run mid of the simulation at 18650 step it crashed and showed error<br>
Pls suggest me <br>my md.mdp file is <br><br>title = popc_prod<br>constraints = all-bonds<br>integrator = md<br>dt = 0.002 ; ps !<br>nsteps = 250000 ; total 50 ps.<br>
nstcomm = 1<br>nstxout = 100<br>nstlog = 100<br>nstenergy = 100<br>nstlist = 10<br>ns_type = grid<br>rlist = 0.9<br>coulombtype = PME<br>
rcoulomb = 0.9<br>rvdw = 1.4<br>pbc = xyz<br>; Berendsen temperature coupling is on in two groups<br>Tcoupl = Berendsen<br>tc-grps = POPC SOL<br>
tau_t = 0.1 0.1<br>ref_t = 323 323<br>; Anisotropic pressure coupling is now on<br>Pcoupl = berendsen<br>pcoupltype = anisotropic<br>tau_p = 1.0 1.0 1.0 0 0 0<br>
compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0<br>ref_p = 1.0 1.0 1.0 0 0 0<br>; Energy monitoring<br>energygrps = POPC SOL<br>; Generate velocites is on at 300 K.<br>
gen_vel = no<br>gen_temp = 323<br>gen_seed = 173529<br><br>Thanks in advance~ <br>
~ <br>~ <br>