Encountering error while attempting to fit ab initio data using GROMACS for periodic systems.

[wasayMudassir]

Hi

I attempted to fit periodic ab initio data using GROMACS. Below are the details in the shot.mdp file:

integrator = md
dt = 0.001
nsteps = 0
nstxout = 0
nstfout = 1
nstenergy = 1
nstxtcout = 0
xtc_grps = RES
energygrps = RES
nstlist = 0
ns_type = grid
vdwtype = cut-off
coulombtype = PME
rcoulomb = 0.9
rvdw = 0.9
constraints = none
pbc = xyz

However, ForceBalance terminates with the following error message:
"edit_mdp tried to set pbc = no but its original value was pbc = xyz."

From this error, I infer that force fitting isn't supported for periodic data. If my assumption is correct, what are the challenges associated with fitting periodic data?

Thanks,
Wasay

[leeping]

Hello Wasay, In principle there should be no problem with fitting periodic ab initio data. I think you are the first person I have seen who has attempted it. The error you are seeing is due to FB trying to turn off PBC because it assumes the MM calculation should be non-periodic, but if you comment out that edit_mdp call in the source code it should work. Thanks, - Lee-Ping

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On Thu, May 9, 2024 at 1:19 AM wasayMudassir ***@***.***> wrote: Hi I attempted to fit periodic ab initio data using GROMACS. Below are the details in the shot.mdp file: integrator = md dt = 0.001 nsteps = 0 nstxout = 0 nstfout = 1 nstenergy = 1 nstxtcout = 0 xtc_grps = RES energygrps = RES nstlist = 0 ns_type = grid vdwtype = cut-off coulombtype = PME rcoulomb = 0.9 rvdw = 0.9 constraints = none *pbc = xyz* However, ForceBalance terminates with the following error message: "edit_mdp tried to set pbc = no but its original value was pbc = xyz." From this error, I infer that force fitting isn't supported for periodic data. If my assumption is correct, what are the challenges associated with fitting periodic data? Thanks, Wasay — Reply to this email directly, view it on GitHub <#297>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AAK76GGNKYGYGR6OPZ3JOL3ZBMWRFAVCNFSM6AAAAABHOMKECWVHI2DSMVQWIX3LMV43ASLTON2WKOZSGI4DOMJVHA2TINA> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>