store final PMF in a file

2026-09-10 22:25:31 +00:00 · 2018-10-06 13:51:02 +02:00
parent 9bbd5b5d7a
commit 96365a3b4e
5 changed files with 37 additions and 12 deletions
--- a/src/cli.yml
+++ b/src/cli.yml
@@ -54,4 +54,10 @@ args:
        help: WHAM temperature in Kelvin
        takes_value: true
        required: true
+    - output:
+        short: o
+        long: output
+        help: Free energy output file (defaults to "wham.out")
+        takes_value: true
+        required: false