Hi users, Am trying to run the grimaces gpu version. I receive an error while doing the nvt step . my nvt.mdp file goes like this=
; VARIOUS PREPROCESSING OPTIONS title = NVT simulation (constant number, volume and temperature) cpp = /lib/cpp ; RUN CONTROL PARAMETERS integrator = md dt = 0.002 nsteps = 1250 ; OUTPUT CONTROL OPTIONS nstxout = 0 ; No output, except for last frame (coordinates) nstvout = 0 ; No output, except for last frame (velocities) nstfout = 0 ; No output, except for last frame (forces) nstlog = 1 ; Write every step to the log nstenergy = 5 ; Write energies at every step nstxtcout = 0 ; Do not write a compressed trajectory energygrps = System ; Write energy information separately for these groups ; NEIGHBORSEARCHING PARAMETERS nstlist = 5 ns-type = Grid pbc = xyz rlist = 0.9 ; OPTIONS FOR ELECTROSTATICS AND VDW coulombtype = PME rcoulomb = 0.9 epsilon_rf = 54 vdw-type = Cut-off rvdw = 1.4 ; Temperature coupling tcoupl = Berendsen tc-grps = System tau_t = 0.1 0.1 ref_t = 300 300 ; Pressure coupling pcoupl = no ; OPTIONS FOR BONDS constraints = hbonds i get an error as "Invalid T coupling input: 1 groups, 2 ref_t values and 2 tau_t values" please tell me whats wrong. Thanks
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