I am using moltemplate to generate read data files for LAMMPS using the oplsaa.lt force field. I have simulated a butanol box of 1728 atoms after doing the energy minimization at npt 300 kelvin and 1 atm.
Here is my topology file.
import “oplsaa.lt”
Butanol inherits OPLSAA {
write(“Data Atoms”){
$atom:C1 $mol:. @atom:99 -0.180000 -2.5846502094E+00 -3.2316885421E-01 4.7135648522E-04
$atom:H2 $mol:. @atom:98 0.060000 -2.6411513712E+00 -9.4343152868E-01 -9.0290231981E-01
$atom:H3 $mol:. @atom:98 0.060000 -2.6213582555E+00 -9.9499200020E-01 8.6744699629E-01
$atom:H4 $mol:. @atom:98 0.060000 -3.4803242012E+00 3.0851734364E-01 2.9292284932E-02
$atom:C5 $mol:. @atom:99 -0.120000 -1.3068225100E+00 5.2328513169E-01 1.0854564801E-02
$atom:H6 $mol:. @atom:98 0.060000 -1.3119791626E+00 1.2019564778E+00 -8.5406873666E-01
$atom:H7 $mol:. @atom:98 0.060000 -1.3010072832E+00 1.1635128637E+00 9.0457941555E-01
$atom:C8 $mol:. @atom:99 -0.120000 -2.8946060874E-02 -3.2509728940E-01 -1.2987939600E-02
$atom:H9 $mol:. @atom:98 0.060000 -8.5693256048E-03 -9.9052843381E-01 8.6138316340E-01
$atom:H10 $mol:. @atom:98 0.060000 -2.3113610526E-02 -9.7118995515E-01 -9.0208552912E-01
$atom:C11 $mol:. @atom:99 0.145000 1.2432777844E+00 5.1324357153E-01 -1.1251247656E-02
$atom:O12 $mol:. @atom:96 -0.683000 2.3673212040E+00 -3.7210076818E-01 1.1693876961E-02
$atom:H13 $mol:. @atom:98 0.060000 1.2708232142E+00 1.1570816071E+00 -9.0505489401E-01
$atom:H14 $mol:. @atom:98 0.060000 1.2533084753E+00 1.1759970765E+00 8.6933429684E-01
$atom:H101 $mol:. @atom:97 0.418000 3.1685359583E+00 1.7560832073E-01 2.4110775994E-04
}
write(“Data Bond List”){
$bond:b1 $atom:H101 $atom:O12
$bond:b2 $atom:O12 $atom:C11
$bond:b3 $atom:C11 $atom:H13
$bond:b4 $atom:C11 $atom:H14
$bond:b5 $atom:C11 $atom:C8
$bond:b6 $atom:C8 $atom:H9
$bond:b7 $atom:C8 $atom:H10
$bond:b8 $atom:C8 $atom:C5
$bond:b9 $atom:C5 $atom:H6
$bond:b10 $atom:C5 $atom:H7
$bond:b11 $atom:C5 $atom:C1
$bond:b12 $atom:C1 $atom:H2
$bond:b13 $atom:C1 $atom:H3
$bond:b14 $atom:C1 $atom:H4
}
}
But the density is coming out to be around 0.2 and the actual density is 0.8.
Please suggest me the possible errors.
Thanks in advance