Hi all, I'm trying to do some MD simulations of polystyrene sulfonate in gromacs. This is my first time using force fields and I'm having some trouble with adding parameters for PSS to the FF. I generated the parameters using ligpargen and added #include "PSS.itp" to the forcefield.itp file. I also tried copying everything from PSS.itp to ffbonded.itp, ffnonbonded.itp and so …

Hi, I'm taking scientific computing courses and as a project I'm coding an MD code from scratch to run on GPUs. To test the code I want to try an H2 gas, can you recommend some good force fields for this system, preferably that they are algebraically simple? I read a few papers where some potential named LJ 9-6 has great results but I couldn't find parametrizations (I suppose that…