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working cluster for nano parameters
[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
81df835
..
378eaae
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-286,6
+286,7
@@
C
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
+ & +wtube*gg_tube_SC(j,i)
else
gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)
else
gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)
@@
-326,6
+327,7
@@
C
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
& +wturn3*gshieldx_t3(j,i)
& +wturn4*gshieldx_t4(j,i)
& +wel_loc*gshieldx_ll(j,i)
+ & +wtube*gg_tube_SC(j,i)
endif
endif
@@
-356,6
+358,7
@@
C
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
+ & +wtube*gg_tube(j,i)
gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
@@
-394,6
+397,7
@@
C
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
& +wturn4*gshieldc_loc_t4(j,i)
& +wel_loc*gshieldc_ll(j,i)
& +wel_loc*gshieldc_loc_ll(j,i)
+ & +wtube*gg_tube(j,i)
gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)+
& fact(1)*wscp*gradx_scp(j,i)+
gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)+
& fact(1)*wscp*gradx_scp(j,i)+