Hi,
I have a problem in md run:
Fatal error: realloc for nlist->jjnr (160825344 bytes, file ns.c, line 368, nlis t->jjnr=0x0x64960020): No such file or directory
My .tpr and .top files are including:
[ molecules ]
; Compound #mols
Protein 1
SOL 686247
NA+ 131
And .mdp file is
including:
title =
cpp = cpp
include =
define = -DFLEXIBLE
integrator = steep
tinit = 0
dt = 0.001
nsteps = 400
Tcoupl = berendsen
tc_grps = protein sol NA+
tau_t = 0.1 0.1 0.1
Ref_t = 300 300 300
emtol =
0.00001
emstep = 0.1
nstcgsteep = 1000
I would be glad if someone helps me in this case.
Thank you very much.
Best,
Jahanshah Ashkani
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