I am trying to implement a FORTRAN code that can perform NVT simulation using Langevin Dynamics. I have been following the textbook by Allen and Tillesdly for the initial implementation of the code. I took the implementation details for the langevin dynamics from http://localscf.com/localscf.com/LangevinDynamics.aspx.html. I was able to generate random forces and random velocities using Box-Muller transform (thus a normal distribution). But the temperature from the simulation quickly overshoots the 100K that was set as the bath temperature. Any help on this would be very much appreciated. I am trying to perform simulations on liquid argon system.
In paper
https://journals.aps.org/pre/pdf/10.1103/PhysRevE.67.041205?casa_token=DQfVv9Ca8EQAAAAA%3A4bzC2e5npGWUqsBFwGEBWd-y64O3rBK70apKiNoarFF4-1aMN64kICc5CbT2uW_F0ffrgi_2l2q-V8E
you have useful Appendix.
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