I’m trying to run some strain simulations on dibenzoterrylene-doped anthracene crystals in dlpoly 4.09.
I’m using the command l_scl in the CONTROL file to compress along specific directions (eg along the a axis or the b axis of the unit cell). I only do one compression per simulation, meaning that I extract the CFGSCL file for every value of strain I want to simulate and then I use it as my CONFIG file in a NsT Berendsen simulation.
However, it seems that the average dimensions of the cell, as I get them from the OUTPUT files, are getting larger instead of smaller. This happens both when I use bigger and smaller values of strain.
Does anyone have any ideas why this is happening and how I can simulate strain?