Command line tool: sum_hills
| Module | cltools |
|---|---|
| Description | Input |
| sum the hills with plumed | command line args |
Details
Text from manual goes here
Syntax
The following table describes the command line options that are available for this tool
| Keyword | Description |
|---|---|
| --help/-h | print this help |
| --help-debug | print special options that can be used to create regtests |
| --hills | specify the name of the hills file |
| --histo | specify the name of the file for histogram a colvar/hills file is good |
| --stride | specify the stride for integrating hills file (default 0=never) |
| --min | the lower bounds for the grid |
| --max | the upper bounds for the grid |
| --bin | the number of bins for the grid |
| --spacing | grid spacing, alternative to the number of bins |
| --idw | specify the variables to be used for the free-energy/histogram (default is all) |
| --outfile | specify the output file for sumhills |
| --outhisto | specify the output file for the histogram |
| --kt | specify temperature in energy units for integrating out variables |
| --sigma | a vector that specify the sigma for binning (only needed when doing histogram |
| --negbias | print the negative bias instead of the free energy (only needed with well tempered runs and flexible hills) |
| --nohistory | to be used with --stride: it splits the bias/histogram in pieces without previous history |
| --mintozero | it translate all the minimum value in bias/histogram to zero (useful to compare results) |
| --fmt | specify the output format |