- /* setting a nearest neighbour distance for the moldyn checks */
- //set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
- set_nn_dist(&md,LC_SI);
-
- /* set temperature */
- //set_temperature(&md,273.0+1410.0);
- //set_temperature(&md,273.0+450.0);
- //set_temperature(&md,273.0);
- //set_temperature(&md,1.0);
- //set_temperature(&md,0.0);