Rigid molecule simulation

Hi Julian,

I’m trying to simulate a toy Ar system with rigid bonds between some atoms. I’m currently using LJ potential to model inter-molecular interactions (with no intra-molecular interactions)

But I seem to be getting “ERROR : Incorrect potential coefficient input” which I’m not sure why. I think I’ve included all the relevant “keys” at the top. But I’m not sure why it is causing the error. I’ve included my input script here. If you don’t mind can you please have a look at it and let me know what you think.

ar_rigid_molecule.gin (821 Bytes)

Hi Erick,
It’s certainly an odd model with bonds between Ar atoms and no potential for this interaction, but that’s not the issue here. The problem is much simpler - you’ve specified a Lennard-Jones 12-6 interaction and only given 1 number (“2”) on the line, whereas the input expects a value for A B and the cutoff (optionally a minimum cutoff as well, though this defaults to zero). Hence there should be 3-4 numbers and not 1. You can always check help.txt (or the html version) for details of input to each potential model.

Hi Julian,

Thanks for suggestions. I think I was able to solve the errors!