Tested a coarser PME mesh with a lower accuracy (2e-4)

2023-11-10 16:16:49 -06:00 · 2023-11-10 16:16:49 -06:00 · ae3c332667
parent 64fa32cf1e
commit ae3c332667
1 changed files with 3 additions and 2 deletions
--- a/examples/amoeba/amoeba_ubiquitin.key
+++ b/examples/amoeba/amoeba_ubiquitin.key
@ -12,7 +12,8 @@ ewald
 ewald-alpha 0.4
 pewald-alpha 0.5
 ewald-cutoff                    7.0
-#pme-grid                   60 45 45
 pme-grid                   60 48 48
-pme-order                         5
 polar-eps                   0.00001
+#pme-grid                   15 12 12
+#polar-eps                   0.0002
+pme-order                         5