some changes

Author: Yimin Zhong

data/input.cfg

@@ -1,13 +1,13 @@
 ########### file input ###############
-pqr_file = ../data/1a63.pqr
+pqr_file = ../data/1pma.pqr
 
 ########## output files ###############
 energy_file = ../data/out.energy
 potent_file = ../data/out.potent
 
 ########## levelset information########
-grid_size = 80
-lvlset_thickness = 1
+grid_size = 256
+lvlset_thickness = 2
 lvlset_thres = 1e-4
 
 ###### reinitialization steps #########
@@ -19,14 +19,12 @@ gmres_maxiter = 100
 gmres_tol = 1e-5
 
 ########## FMM information ############
-fmm_np = 3
+fmm_np = 4
 fmm_maxpoint = 160
 fmm_maxlevel = 10
 tau = 1.0
 
 ######### Solvent information #########
-solvent_kappa = 0.00
+solvent_kappa = 0.1257
 solvent_dE = 80.0
 solvent_dI = 1.0
-
-#### 4157.148669585617 ??? ####