Whether to support MD simulation under NPT ensemble

[NingSnow]

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]

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]

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.

— Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

[epunzal2]

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.