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Welcome to the MBX users group! Feel free to post and ask about any issue or question of the MBX software package. Please see if your question has already been answered in previous posts.

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Mohsen Farshad, … Henry Agnew3

Sep 4

MBX installation

Dear Mohsen, Looking at your email, what stands out to me is the numerous filesystem errors such as:

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MBX installation

Dear Mohsen, Looking at your email, what stands out to me is the numerous filesystem errors such as:

Sep 4

alberto santonocito, Richa Rashmi5

Sep 2

Large Enthalpy Change from 1 to 8 Beads in PIMD (MBX + i-PI)

Dear Alberto, We believe the difference you are observing in potential energy between nbead = 1 and

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Large Enthalpy Change from 1 to 8 Beads in PIMD (MBX + i-PI)

Dear Alberto, We believe the difference you are observing in potential energy between nbead = 1 and

Sep 2

Siyuan Nie, Richa Rashmi3

Aug 6

Questions on Using Te-PIGS with MBX, i-PI, and LAMMPS

Hi Richa, Thank you so much for your explanation and for sharing all the input files, this is

unread,

Questions on Using Te-PIGS with MBX, i-PI, and LAMMPS

Hi Richa, Thank you so much for your explanation and for sharing all the input files, this is

Aug 6

oe R, Xuanyu Zhu4

Jul 3

The accuracy of MB-pol in high-pressure phases of ice

Yes, it should be. Feel free to let us know if you encounter any problems. Here's the updated

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The accuracy of MB-pol in high-pressure phases of ice

Yes, it should be. Feel free to let us know if you encounter any problems. Here's the updated

Jul 3

Venkat Kapil, Richa Rashmi4

Jun 30

MBX installation

Dear Venkat, Thank you for your email. 1. If you are using MBX with i-PI, you won't need MPI.

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MBX installation

Dear Venkat, Thank you for your email. 1. If you are using MBX with i-PI, you won't need MPI.

Jun 30

Jackie Jiang, … Richa Rashmi9

Jun 12

Coulombic Interactions in MB-pol with Conventional Force Fields

Dear Richa, Thank you for your prompt and detailed response. Your guidance and the provided reference

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Coulombic Interactions in MB-pol with Conventional Force Fields

Dear Richa, Thank you for your prompt and detailed response. Your guidance and the provided reference

Jun 12

Janos Daru, … Ethan Bull-Vulpe3

Apr 15

making monomer only calculations

Hi János, Our understanding is that you want to calculate these contributions separately * The 1-body

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making monomer only calculations

Hi János, Our understanding is that you want to calculate these contributions separately * The 1-body

Apr 15

alberto santonocito, Richa Rashmi2

Apr 7

Test of MBX with i-pi

Dear Alberto, Thank you for your interest in MBX. You are correct, the simulation completed

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Test of MBX with i-pi

Dear Alberto, Thank you for your interest in MBX. You are correct, the simulation completed

Apr 7

Tim Tan, Ruihan Zhou4

Mar 24

LAMMPS MBX MPI performance with OMP threads

Hi Tim, Thanks for sharing the benchmark results. Different processors or HPC architectures can also

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LAMMPS MBX MPI performance with OMP threads

Hi Tim, Thanks for sharing the benchmark results. Different processors or HPC architectures can also

Mar 24

Ehsan Heidaryan, Ethan Bull-Vulpe2

Mar 24

Best MD Protocol for Phase Equilibria and Surface Tension (LJ Fluid Case)

Hi Ehsan, We have studied the vapor-liquid coexistence with MB-pol in the past, and you can find that

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Best MD Protocol for Phase Equilibria and Surface Tension (LJ Fluid Case)

Hi Ehsan, We have studied the vapor-liquid coexistence with MB-pol in the past, and you can find that

Mar 24

Canjun Zhao, Ethan Bull-Vulpe2

Mar 21

Hello Canjun, If you are still having this issue, try adding the line: LIB += -ldl to the Makefile.

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Hello Canjun, If you are still having this issue, try adding the line: LIB += -ldl to the Makefile.

Mar 21

Mar 4

mbx mb-dft(dc) with Quantum Espresso

Dear all, Does anyone have experience with Quantum Espresso (QE) and would maybe know how to go about

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mbx mb-dft(dc) with Quantum Espresso

Dear all, Does anyone have experience with Quantum Espresso (QE) and would maybe know how to go about

Mar 4

Kehan Cai, Richa Rashmi7

Jan 17

Problems while integrating MBX with the LAMMPS PIMD functionality

Hi All, Thanks for the suggestion! I will try a simulation with a step size of 0.1 fs, and I will

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Problems while integrating MBX with the LAMMPS PIMD functionality

Hi All, Thanks for the suggestion! I will try a simulation with a step size of 0.1 fs, and I will

Jan 17

Piotr Zarzycki, Francesco Paesani3

12/6/24

enable nbx in amber

Hi Francesco, Thanks for the reply; I will use LAMMPS and iPi then. Best Piotr On Thu, Dec 5, 2024 at

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enable nbx in amber

Hi Francesco, Thanks for the reply; I will use LAMMPS and iPi then. Best Piotr On Thu, Dec 5, 2024 at

12/6/24

Jelto Neirynck (Ratapup), Philip Zhu2

11/18/24

Units of energy gradients of standalone MBX

Hi Jelto, kcal/mol/Å is correct. On Monday, November 18, 2024 at 7:48:10 AM UTC-8 jelto.n...@gmail.

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Units of energy gradients of standalone MBX

Hi Jelto, kcal/mol/Å is correct. On Monday, November 18, 2024 at 7:48:10 AM UTC-8 jelto.n...@gmail.

11/18/24

Ruye Li, Philip Zhu2

11/14/24

Assistance Required with fix MBX Command

Hi Ruye, please try lowercase "h2o". On Thursday, November 14, 2024 at 5:22:11 AM UTC-8 rl.

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Assistance Required with fix MBX Command

Hi Ruye, please try lowercase "h2o". On Thursday, November 14, 2024 at 5:22:11 AM UTC-8 rl.

11/14/24

Siyuan Nie, … Henry Agnew7

11/13/24

Electrostatics in MBX and Technical Details

Hi Richa, Philip, and Henry, Thank you so much for your detailed responses and ongoing support!

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Electrostatics in MBX and Technical Details

Hi Richa, Philip, and Henry, Thank you so much for your detailed responses and ongoing support!

11/13/24

Canjun Zhao, MBX-users2

11/4/24

compile lammps with the MBX error

Dear Canjun, This issue is a bit more on the LAMMPS side, but one we know how to solve. In your

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compile lammps with the MBX error

Dear Canjun, This issue is a bit more on the LAMMPS side, but one we know how to solve. In your

11/4/24

Canjun Zhao, Francesco Paesani4

11/3/24

For ion-ion interactions, are MB-nrg PEFs available?

many thanks! 在2024年11月2日星期六 UTC+8 11:57:49<Francesco Paesani> 写道： Hi Canjun, Thank you for your

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For ion-ion interactions, are MB-nrg PEFs available?

many thanks! 在2024年11月2日星期六 UTC+8 11:57:49<Francesco Paesani> 写道： Hi Canjun, Thank you for your

11/3/24

Kyeong-jun Jeong, Francesco Paesani3

10/27/24

Energy gradient calculation

Dear Francesco, Thank you for your prompt reply! Best regards, Kyeong-jun On Monday, October 28, 2024

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Energy gradient calculation

Dear Francesco, Thank you for your prompt reply! Best regards, Kyeong-jun On Monday, October 28, 2024

10/27/24

Wenjie LIU, Francesco Paesani2

10/24/24

Setup in mbx.json concerning Ewald grid

Hi Wenjie, Thank you for your interest in MBX! For setting up your water simulations in a CNT with

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Setup in mbx.json concerning Ewald grid

Hi Wenjie, Thank you for your interest in MBX! For setting up your water simulations in a CNT with

10/24/24

Chongbin Wang, Richa Rashmi6

10/23/24

How to obtain effective polarizability from MBX software?

Dear Richa and MBX team: I will be very happy if you would like to share your internal code with me.

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How to obtain effective polarizability from MBX software?

Dear Richa and MBX team: I will be very happy if you would like to share your internal code with me.

10/23/24

Holo Santis, … Bence Balázs Mészáros10

9/23/24

output polarizability of water and MB-SCAN

Dear Etienne Palos, Thank you for the quick update, it works fine now! Best regards, Bence Mészáros

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output polarizability of water and MB-SCAN

Dear Etienne Palos, Thank you for the quick update, it works fine now! Best regards, Bence Mészáros

9/23/24

Giuseppe Cassone, Henry Agnew10

9/6/24

Dear Henry, thanks a lot for your kind and precious support: everything seems to work properly now!

unread,

Dear Henry, thanks a lot for your kind and precious support: everything seems to work properly now!

9/6/24

Edward Donkor, Ethan Bull-vulpe2

8/25/24

MBX v1.2 MPI performance

I think I sent my original reply to only you, so I am repeating it here so that everyone else in the

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MBX v1.2 MPI performance

I think I sent my original reply to only you, so I am repeating it here so that everyone else in the

8/25/24

Giuseppe Cassone

8/24/24

hybrid simulations / MB-pol for NH3

Dear developers, I'm excited to see that MBX v1.2 supports hybrid simulations where MB-pol can be

unread,

hybrid simulations / MB-pol for NH3

Dear developers, I'm excited to see that MBX v1.2 supports hybrid simulations where MB-pol can be

8/24/24

Bence Balázs Mészáros, … Chongbin Wang5

8/15/24

energy is not conserved in PIMD

Thanks a lot, I'm very happy to see your discussion! I have been confused by energy conservation

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energy is not conserved in PIMD

Thanks a lot, I'm very happy to see your discussion! I have been confused by energy conservation

8/15/24

Fe Zn, … Philip Zhu8

8/14/24

Predicted N-body energies and energy units

I personally have never looked up for the monomer h2o equilibrium energy used in Partridge and

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Predicted N-body energies and energy units

I personally have never looked up for the monomer h2o equilibrium energy used in Partridge and

8/14/24

Kory, Henry Agnew2

7/24/24

different molecule numbers for initial.data

Dear Kory, The initial.data files follow the standard LAMMPS Data file format as specified here:

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different molecule numbers for initial.data

Dear Kory, The initial.data files follow the standard LAMMPS Data file format as specified here:

7/24/24

M. X. L (M. X.), Richa Rashmi5

5/27/24

Dipole data with i-PI to analyze IR spectra

I solved it! I write my solution here in the hope that it will help users like me who have no

unread,

Dipole data with i-PI to analyze IR spectra

I solved it! I write my solution here in the hope that it will help users like me who have no

5/27/24

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