add mole sobtop

2024-09-26 18:04:18 +08:00
parent 507b843060
commit b00b76f9f8
3 changed files with 363 additions and 0 deletions
--- a/script/S112D/mole.top
+++ b/script/S112D/mole.top
@@ -0,0 +1,14 @@
+; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-26
+
+[ defaults ]
+; nbfunc        comb-rule       gen-pairs       fudgeLJ    fudgeQQ
+     1              2              yes            0.5       0.8333
+
+#include "/root/workdir/mole.itp"
+
+[ system ]
+mole
+
+[ molecules ]
+; Molecule      nmols
+mole     1