Merge pull request #3962 from ndtrung81/amoeba-pppm-accuracy

AMOEBA/HIPPO RMS force accuracy estimate
2023-12-02 10:39:54 -05:00
parent f0d8a70757 ae3c332667
commit d77ba37128
4 changed files with 77 additions and 9 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