quick fix to test atomistic systems

2025-08-11 23:11:35 +02:00
parent 93d0625ca6
commit 22e12c05d2
11 changed files with 3101 additions and 17 deletions
--- a/templates/A.gro
+++ b/templates/A.gro
@@ -0,0 +1,4 @@
+SOL tip4p/2005 t= 8254.00000 step= 4127000
+    1
+    1SOL     OW    1   1.982   1.987   2.025
+   4.00000   4.00000   4.00000