Skip to content

Commit f1f75fe

Browse files
committed
Mapping uses atom indices, not names. [ci skip]
1 parent 3252182 commit f1f75fe

1 file changed

Lines changed: 2 additions & 2 deletions

File tree

README.md

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -51,8 +51,8 @@ Ghostly requires topology and coordinate files for the reference and perturbed m
5151
as input, along with an optional `mapping` dictionary that specifies the mapping between
5252
atoms in the end states. The molecular inputs can be in any valid file format supported
5353
by [Sire](https://sire.openbiosim.org). The mapping should be a string representation
54-
of a dictionary, where the keys are atom names in the reference state and the values
55-
are the corresponding atom names in the perturbed state. This allows the mapping to
54+
of a dictionary, where the keys are atom indices in the reference state and the values
55+
are the corresponding atom indices in the perturbed state. This allows the mapping to
5656
be generated programmatically by any suitable external tool.
5757

5858
```bash

0 commit comments

Comments
 (0)