I am beginner with gromacs I want to simulate a system of 100 Argon atom with Lennard Jones force field but I do not know how to make .itp file I have made this lines but it made error. could anybody hep me?<br><br>[ atomtypes ]<br>
;name at.num mass charge ptype sigma epsilon<br> AR 18 39.948 0.0 A 2.54129e-01 1.58992e-01<br><br>[ nonbond_params ]<br> ; i j func c6 c12<br>; Encad uses strict combination rules, so no need for explicit parameters <br>
<br>[ pairtypes ]<br> ; i j func cs6 cs12<br>; 1,4 interactions are calculated automatically, using fudge factors.<br>; (In the current version, the factors are 0.0, meaning no 1,4 interactions).<br>