MDCRDMaterial Data Control Receiving Department
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(17.) Yamada MO, Moretti CN, Prado MDCRD, Bevilacqua MC.
298K constant temp MD &cntrl imin=0, ntb=1, ntx=5, [right arrow] 5 = to read the initial coordinates from the file "mdcrd" irest=1, [right arrow] 1 = with effect condition to restart the calculation (default) cut=10.0, ntc=2, ntf=2, tempi=298.0, [right arrow] the indicated temperature at end of file md1.out temp0=298.0, ntt=3, gamma_ln=1.0, nstlim=1000000, dt=0.002, ntpr=500, ntwx=500, / END We performed the molecular simulation in all steps (energy minimization and molecular dynamics) for the classical force field.