Hi everyone
I have simple question regarding using tabulated potentials with gromacs.
I performed two same simulations, except one using LJ parameters, and one using tabulated potential by discretizing same function and using tabulated potential (f,g,h=0 for r< 0.04). The only differences in the mdp files are:
1st:
vdw-type=Cut-off, coulombtype=Cut-off
2nd:
vdw-type=user, coulombtype=user.
Besides I did all the modifications needed to preserve reproduciblity of results based on gromacs manual. But I still get very slight different results (Temperature, Potential, pressure, etc, less that 3% different for each).
Does anyone have any idea why this happens? I highly appreciate your responses regarding this issue.
Thanks
Best
Different settings, different trajectories.
https://manual.gromacs.org/documentation/2018/user-guide/mdp-options.html#mdp-coulombtype
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