working gradient for cations

[unres4.git] / source / unres / data / energy_data.F90

diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90
index f3ff32c..55353dc 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -398,6 +398,29 @@
 !------------- for psi prec constraints
          real(kind=8),dimension(:,:), allocatable :: vpsipred,sdihed
 
+!23 Jul 2019 ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)--------------------
+!        real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
+!           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,sigmap1cat,&
+!           sigmap2cat,wquadcat,chicat,chiscat,chippcat,&
+!           epsintabcat,debaykapcat
+        integer,dimension(:),allocatable :: ichargecat
+!        integer oldion
 
+        real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
+           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborncat,&
+           sigmap1cat,sigmap2cat,chiscat,wquadcat,chippcat,&
+           epsintabcat,debaykapcat,chicat,sigmacat, nstatecat, epscat,&
+           aa_aq_cat,bb_aq_cat
+
+        real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
+           alphisocat,wqdipcat,dtailcat,wstatecat
+         real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat
+
+!        real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
+!           sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
+!           epsintab,debaykap
+
+
+!end of ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)-----------------------
 
       end module energy_data