From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Thu, 6 Aug 2015 08:13:44 +0000 (+0200)
Subject: first changes for shielding
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=325eda160c9ad2982501e091ca40606a29043712

first changes for shielding
---

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 3192819..9d6982d 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -137,6 +137,13 @@ c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
       time_vec=time_vec+MPI_Wtime()-time01
 #endif
+C Introduction of shielding effect first for each peptide group
+C the shielding factor is set this factor is describing how each
+C peptide group is shielded by side-chains
+C the matrix - shield_fac(i) the i index describe the ith between i and i+1
+      if (shield_mode.gt.0) then
+       call set_shield_fac
+      endif
 c      print *,"Processor",myrank," left VEC_AND_DERIV"
       if (ipot.lt.6) then
 #ifdef SPLITELE