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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Whether to support MD simulation under NPT ensemble #681

Open NingSnow opened 2 years ago

NingSnow commented 2 years ago

In the official documentation, only support for the NVT ensemble is found (MD simulation, NVT=true), but nothing is mentioned for the NPT ensemble. How can I implement the MD simulation in NPT ensemble?

haneug commented 2 years ago

We don't have support for NPT ensembles, but you can employ all the GFNn-xTB methods in DFTBplus, which has support for NPT ensembles.

NingSnow commented 1 year ago

Thank you for your kind reply, does the xTB program support umbrella sampling. Also, is there any other molecular dynamics software that can support the GFNF force field.     ------------------ Original ------------------ From: "Hagen Neugebauer"; Date: 2022年8月15日(星期一) 下午3:19 To: "grimme-lab/xtb"; Cc: "NingSnow"; "Author"; Subject: Re: [grimme-lab/xtb] Whether to support MD simulation under NPT ensemble (Issue #681)

 

We don't have support for NPT ensembles, but you can employ all the GFNn-xTB methods in DTBplus, which has support for NPT ensembles.

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epunzal2 commented 1 year ago

I think you can use the plumed integration in DFTB+ to use an xtb GFN method and run umbrella sampling, although I've found xtb from DFTB+ runs slower. Or from the xtb program, you can do umbrella sampling by changing the settings in $constrain in the .inp file to have different windows and evaluate the windows with MBAR or WHAM.