-
Notifications
You must be signed in to change notification settings - Fork 99
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Error: There are no atoms in your system. Suggestions: #95
Comments
You did not import oplassaa force field file in E.lt file |
You defined your monomer correctly, but it is an error to use the write_once("Data Masses") {
@atom:c1 12.0100
@atom:c2 12.0100
@atom:ha 1.0080
}
E{
write("Data Atoms") {
$atom:C01 $mol @atom:c1 0.109600 5.983000 -1.155000 0.000000
$atom:C02 $mol @atom:c2 -0.058600 5.319000 0.000000 0.000000
$atom:H03 $mol @atom:ha 0.306800 6.672000 -1.155000 -0.908000
$atom:H04 $mol @atom:ha 0.315400 4.352000 -0.117000 0.593000
$atom:H05 $mol @atom:ha 0.326800 5.072000 0.297000 -1.073000
}
write("Data Bonds") {
$bond:1 @bond:B1 $atom:C01 $atom:C02
$bond:2 @bond:B2 $atom:C01 $atom:H03
$bond:3 @bond:B3 $atom:C02 $atom:H04
$bond:4 @bond:B3 $atom:C02 $atom:H05
}
write("Data Angles") {
$angle:1 @angle:A1 $atom:C02 $atom:C01 $atom:H03
$angle:2 @angle:A2 $atom:C01 $atom:C02 $atom:H04
$angle:3 @angle:A2 $atom:C01 $atom:C02 $atom:H05
$angle:4 @angle:A3 $atom:H04 $atom:C02 $atom:H05
}
write("Data Dihedrals") {
$dihedral:1 @dihedral:D1 $atom:H04 $atom:C02 $atom:C01 $atom:H03
$dihedral:2 @dihedral:D1 $atom:H05 $atom:C02 $atom:C01 $atom:H03
}
} And polymer.lt import "E.lt"
write_once("Data Boundary") {
0.0 30 xlo xhi
0.0 30 ylo yhi
0.0 30 zlo zhi
}
Polymer {
E1 = new E
E2 = new E.rot(120,-0.664,1.155,0).move(1.2,-2.21,0)
write("Data Bonds") {
$bond:5 @bond:B1 $atom:E1/C02 $atom:E2/C01
}
}
mol = new Polymer I have compiled with: |
PS the More generally, the force field for the polymer should also include at least the angle and dihedral terms involving the extra |
Hello, I followed the tutorial, but made a mistake like this
Command:moltemplate.sh polymer.lt
Please help me if you have time. Thank you!
polymer.lt
:import "E.lt"
write_once("Data Boundary") {
0.0 30 xlo xhi
0.0 30 ylo yhi
0.0 30 zlo zhi
}
Polymer inherits E{
E1= new E [1]
E2=new E [2].rot(120,-0.664,1.155,0).move(1.2,-2.21,0)
write("Data Bonds") {
$bond:5 @bond:B1 $atom:E1/C02 $atom:E2/C01
}
}
E.lt:
E{
write("Data Atoms") {
$atom:C01 $mol:E @atom:c1 0.109600 5.983000 -1.155000 0.000000
$atom:C02 $mol:E @atom:c2 -0.058600 5.319000 0.000000 0.000000
$atom:H03 $mol:E @atom:ha 0.306800 6.672000 -1.155000 -0.908000
$atom:H04 $mol:E @atom:ha 0.315400 4.352000 -0.117000 0.593000
$atom:H05 $mol:E @atom:ha 0.326800 5.072000 0.297000 -1.073000
}
write_once("Data Masses") {
@atom:c1 12.0100
@atom:c2 12.0100
@atom:ha 1.0080
}
write("Data Bonds") {
$bond:1 @bond:B1 $atom:C01 $atom:C02
$bond:2 @bond:B2 $atom:C01 $atom:H03
$bond:3 @bond:B3 $atom:C02 $atom:H04
$bond:4 @bond:B3 $atom:C02 $atom:H05
}
write("Data Angles") {
$angle:1 @Angle:A1 $atom:C02 $atom:C01 $atom:H03
$angle:2 @Angle:A2 $atom:C01 $atom:C02 $atom:H04
$angle:3 @Angle:A2 $atom:C01 $atom:C02 $atom:H05
$angle:4 @Angle:A3 $atom:H04 $atom:C02 $atom:H05
}
write("Data Dihedrals") {
$dihedral:1 @dihedral:D1 $atom:H04 $atom:C02 $atom:C01 $atom:H03
$dihedral:2 @dihedral:D1 $atom:H05 $atom:C02 $atom:C01 $atom:H03
}
... ...
The text was updated successfully, but these errors were encountered: