| This is part of the drr module |
| It is only available if you configure PLUMED with ./configure –enable-modules=drr . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list. |
- Extract .grad and .count files from the binary output .drrstate
- Merge windows
- Compulsory keywords
--units | ( default=kj/mol ) the units of energy can be kj/mol, kcal/mol, j/mol, eV or the conversion factor from kj/mol |
- Options
--help/-h | ( default=off ) print this help |
| -v | ( default=off ) Verbose output
|
--extract | Extract drrstate file(s) |
--merge | Merge eABF windows |
--divergence | Calculate divergence of gradient field (experimental) |
- Examples
The following command will extract .grad and .count files.
plumed drr_tool --extract eabf.drrstate
The following command will merge windows of two .drrstate file, and output the .grad and .count files.
plumed drr_tool --merge win1.drrstate,win2.drrstate
After getting the .grad and .count file, you can do numerical integration by using abf_integrate tool from https://github.com/Colvars/colvars/tree/master/colvartools
abf_integrate eabf.czar.grad
- Note
- The abf_integrate in colvartools is in kcal/mol, so it may be better to use –units kcal/mol when running drr_tool
1.8.14