fix smd

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1

Hi LAMMPS users,

I’m running the steered MD, and PMF ( 7th column of fix style smd) is continuously increasing.

I couldn’t understand the issue.

have any one aware with such kind of problem, then please help me out in fixing.

THANKS IN ADVANCE.

2

Do you have proof, that this is not the expected result for you systems. The last input you posted was useless for steered MD, so you may have to rethink what is a good test system.
Have you tried the classic system of stretching an Alanine helix? I also see no mention of the impact of the steering velocity or the force constant.

Finally, if you think that fix smd is at fault, you can always try the colvars package as an alternate implementation of free energy methods, including steered MD.

Axel.