GROMACS version: 2021.4
GROMACS modification: No
Dear gmx users,
I wonder if the settings of the thermostat and barostat are dependent on the force field or not.
Is there a proper combination of tcoupl and tau-t, pcoupl and tau-p for each force field?
By testing various combinations of algorithms and coupling times, Can I simply select a combination with a low Err. Est. or RMSD value for temperature or pressure?
For example of a 5 ns production run for a protein-ligand system,
amber99sb-ildn
rlist = rcoulomb = rvdw = 1.0 nm
coulombtype = PME
vdwtype = Cut-off
fourierspacing = 0.12
pme-order = 4
ref-p = 1.0
constraints = h-bond
constraint-algorithm = LINCS
case1. V-rescale (0.1 ps) and Parrinello-Rahman (2.0 ps)
Average temperature = 300.023
Err.Est. = 0.012
RMSD = 1.25016
Tot-Drift = -0.0428242
case2. Nose-hoover (2.0 ps) and Parrinello-Rahman (5.0 ps)
Average temperature = 299.999
Err.Est. = 0.0046
RMSD = 1.23304
Tot-Drift = 0.0225867
case3. Nose-hoover (0.4 ps) and Parrinello-Rahman (2.0 ps)
Average temperature = 300.022
Err.Est. = 0.0068
RMSD = 1.39488
Tot-Drift = 0.040256
Is it appropriate to use case 2 out of the above three cases?
If the temperature is well maintained in all three cases, does not have a significant effect on the simulation results no matter what I use?
Please give me some advice.
Kind Regards,