Dear experts,<br>
<br>
I posted this message before but I think you did not see it since I noticed messages after this have been replied. 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:<br>
fourierspacing = 0.12<br>
;fourier_nx = 0<br>
;fourier_ny = 0<br>
;fourier_nz = 0<br>
;pme_order = 4<br>
;ewald_rtol = 1e-5<br>
;optimize_fft = yes<br>
<br>
has been used for PME . Sofar I did not even include coulombtype=PME in
my em.mdp file. What I had was:<br>
constraints = all-bonds<br>
integrator = steep<br>
dt = 0.002 ; ps !<br>
nsteps = 200<br>
nstlist = 10<br>
ns_type = grid<br>
rlist = 1.0<br>
rcoulomb = 1.0<br>
rvdw = 1.0<br>
;<br>
; Energy minimizing stuff<br>
;<br>
emtol = 1000.0<br>
<br>
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? <br>
<br>
Thank you,<br><br>