From 325eda160c9ad2982501e091ca40606a29043712 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 6 Aug 2015 10:13:44 +0200 Subject: [PATCH] first changes for shielding --- source/unres/src_MD-M/energy_p_new_barrier.F | 7 +++++++ 1 file changed, 7 insertions(+) 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 -- 1.7.9.5