Merge branch 'devel' into AFM

[unres.git] / source / unres / src_Eshel / check_bond.f

diff --git a/source/unres/src_Eshel/check_bond.f b/source/unres/src_Eshel/check_bond.f
new file mode 100644 (file)
index 0000000..c8a4ad1
--- /dev/null
+++ b/source/unres/src_Eshel/check_bond.f
@@ -0,0 +1,20 @@
+       subroutine check_bond
+C Subroutine is checking if the fitted function which describs sc_rot_pot
+C is correct, printing, alpha,beta, energy, data - for some known theta. 
+C theta angle is read from the input file. Sc_rot_pot are printed 
+C for the second  residue in sequance.
+       include 'DIMENSIONS'
+       include 'COMMON.VAR'
+       include 'COMMON.GEO'
+       include 'COMMON.INTERACT'
+       include 'COMMON.CHAIN'
+       double precision energia(0:n_ene)
+       it=itype(2)
+       do i=1,101
+         vbld(nres+2)=0.5d0+0.05d0*(i-1)
+         call chainbuild
+         call etotal(energia)
+         write (2,*) vbld(nres+2),energia(17)
+       enddo
+       return
+       end