Can anyone tell me how to make a mdp file for gromacs mdrun on NVIDIA GPU
card, the following is a mdp file which runs well on cpu, but when I add the
option "-testverlet" to mdrun in order to run it on GPU, it returns error
"nonbond potiential is not supported....". Could you check the mdp file for me
to see how to modefy it to make it suitable to GPU? Thanks in advance!
integrator = mdnsteps = 50000000dt = 0.002constraints = all-bondsnstcomm =
100ns_type = gridrlist = 1.2rcoulomb = 1.0 rcoulomb-switch = 0.9 rvdw
=1.0vdwtype = shiftrvdw-switch = 0.9coulombtype = PME-SwitchTcoupl =
v-rescaletau_t = 0.1 0.1tc-grps = protein non-proteinref_t = 300 300Pcoupl =
parrinello-rahmanPcoupltype = isotropictau_p = 0.5compressibility = 4.5e-5ref_p
= 1.0gen_vel = nogen_temp = 310gen_seed = -1nstxout = 10000nstenergy =
5000energygrps = chA chClincs-iter = 2DispCorr = EnerPresoptimize_fft = yes
Yeping Sun
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