# Open SourceMolecular Dynamics

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exercises:2015_ethz_mmm:ls_scf

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 exercises:2015_ethz_mmm:ls_scf [2015/03/05 13:42]vondele [Input File] exercises:2015_ethz_mmm:ls_scf [2015/03/05 13:54] (current)vondele [Input File] Both sides previous revision Previous revision 2015/03/05 13:54 vondele [Input File] 2015/03/05 13:42 vondele [Input File] 2015/03/05 13:33 vondele 2015/02/06 17:49 external edit 2015/03/05 13:54 vondele [Input File] 2015/03/05 13:42 vondele [Input File] 2015/03/05 13:33 vondele 2015/02/06 17:49 external edit Line 38: Line 38: ​ ! Number of unit cell replications,​ increase this to create a large polymer. ! Number of unit cell replications,​ increase this to create a large polymer. - @SET NREP 1 + @SET NREPX 1 + @SET NREPY 1 &GLOBAL &GLOBAL Line 87: Line 88: ​EWALD_TYPE SPME ​EWALD_TYPE SPME ! scale the number of points with the system size, roughly 1pt/A. ! scale the number of points with the system size, roughly 1pt/A. - GMAX 40 40*${NREP} 40 + GMAX 40*${NREPX} ​40*${NREPY} 40 ​O_SPLINE 5 ​O_SPLINE 5 &END EWALD &END EWALD Line 100: Line 101: ! a 2D system, z-direction is non-periodic ! a 2D system, z-direction is non-periodic ABC 23.577999 40.8383 30 ABC 23.577999 40.8383 30 - MULTIPLE_UNIT_CELL ​1${NREP} 1 + MULTIPLE_UNIT_CELL ${NREPX}${NREPY} 1 &END CELL &END CELL &​TOPOLOGY &​TOPOLOGY - MULTIPLE_UNIT_CELL ​1 ${NREP} 1 + MULTIPLE_UNIT_CELL${NREPX} \${NREPY} 1 &END &END &COORD &COORD