Open NingSnow opened 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.
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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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.
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?