PMF Accumulator: Difference between revisions
no edit summary
No edit summary |
No edit summary |
||
| (One intermediate revision by the same user not shown) | |||
| Line 1: | Line 1: | ||
Navigation: [[Documentation]] / [[Technical Details]] / [[PMF Accumulator]] | Navigation: [[Documentation]] / [[Technical Details]] / [[PMF Accumulator]] | ||
__NOEDITSECTION__ | |||
---- | ---- | ||
PMFLib v6 introduces a new generic format for storing accumulated data from MD simulations. This format is not backward compatible with the previous versions. Moreover, the support for the previous formats was completely removed from the PMFLib code. This means that it is not possible to restart simulations performed in PMFLib prior v6. | PMFLib v6 introduces a new generic format for storing accumulated data from MD simulations. This format is not backward compatible with the previous PMFLib versions. Moreover, the support for the previous formats was completely removed from the PMFLib code. This means that it is not possible to restart simulations performed in PMFLib prior v6. | ||
The PMF accumulator can contain the following major blocks: | The PMF accumulator can contain the following major blocks: | ||
| Line 54: | Line 55: | ||
|- | |- | ||
| %ENERGY-UNIT | | %ENERGY-UNIT | ||
| conversion factor from the internal unit to the requested unit and the name of the requested unit, see [[ | | conversion factor from the internal unit to the requested unit and the name of the requested unit, see [[General setup]] for unit specification | ||
|- | |- | ||
| %TEMPERATURE-UNIT | | %TEMPERATURE-UNIT | ||
| conversion factor from the internal unit to the requested unit and the name of the requested unit, see [[ | | conversion factor from the internal unit to the requested unit and the name of the requested unit, see [[General setup]] for unit specification | ||
|} | |} | ||
==Data Sections== | ==Data Sections== | ||