Dear all, I need your favor. I have a hydrocarbon system with no charged particles. Today In one of the GROMACS tutorials I saw the following setting in em.mdp file: fourierspacing = 0.12 ;fourier_nx = 0 ;fourier_ny = 0 ;fourier_nz = 0 ;pme_order = 4 ;ewald_rtol = 1e-5 ;optimize_fft = yes
has been used for PME . Sofar I did not even include coulombtype=PME in my em.mdp file. What I had was: constraints = all-bonds integrator = steep dt = 0.002 ; ps ! nsteps = 200 nstlist = 10 ns_type = grid rlist = 1.0 rcoulomb = 1.0 rvdw = 1.0 ; ; Energy minimizing stuff ; emtol = 1000.0 Can you please guide me whether it is necessary to include these lines in em file for system having only partial charges like hydrocarbon (alkane). Also, in md.mdp file I have only coulombtype=PME and not the above Ewald settings. Do you recommend to include those settings? Without the mentioned lines I am getting reasonabel results (potential energy, kinetic, ,, also T coupling works perfectly). If I had better to unclude them what is the best value for fourierspacing? Thank you,
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