diff --git a/doc/doc_mol22lt.md b/doc/doc_mol22lt.md index 702ee43..3cb6642 100644 --- a/doc/doc_mol22lt.md +++ b/doc/doc_mol22lt.md @@ -33,7 +33,8 @@ A polyphenylene sulfide (PPS) polymer: Later on, you would use this "PPS_5mer.lt" file we just created by referring to it in another file (usually "system.lt"). -Here is a usage example: +Here is an example "system.lt" file which uses the "PPS_5mer.lt" +file we just created: ``` import "PPS_5mer.lt" pps5_copy = new PPS5 # (instantiate a single copy of the "PPS5" polymer) @@ -44,6 +45,10 @@ import "PPS_5mer.lt" pps5_copy1 = new PPS5.move(-24.7, -3.9, -4.3) pps5_copy2 = new PPS5.move(-21.3, 1.9, 0.7) ``` +To prepare a LAMMPS simulation, we would enter this command into the terminal: +``` +moltemplate.sh system.lt +``` ## Details