Dear users, I have performed a number of simulations using the ffG43a2 ff in 3.2.1 and the following parameters (only a few are given):
; RUN CONTROL PARAMETERS integrator = md tinit = 0 dt = 0.002 nsteps = 125000 comm-mode = Linear nstcomm = 1 nstlist = 10 ns-type = Grid pbc = xyz rlist = 1.0 domain-decomposition = no coulombtype = PME rcoulomb-switch = 0 rcoulomb = 1.0 epsilon-r = 1 vdw-type = Cut-off rvdw-switch = 0 rvdw = 1.0 I recently noticed from the manual that the nstlist should be 5 with gromos 96 ff. I have a couple of questions. 1. should this be 5 with a 0.001 timestep or with a 0.002 timestep 2. As I have done a lot of work using these parameters I was really looking for some suggestions/advice as to whether I can use any of my data - I;m really clinging onto hope here! And as to how 'badly' this choice/mistake will have affected my work. Thanks, Les
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