X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgradient_p.F;h=4cfa18b70718ef2bbf056df811084b42ba95b36e;hb=db42f9cbdaea4ee6f84576bb04ff30631cdf1e62;hp=edbf1bc08a1b2d6f96ba173040b381c09f406a1c;hpb=7a3dca9a7528511e9cc31548c1439c3feb47268c;p=unres.git

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index edbf1bc..4cfa18b 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -347,6 +347,7 @@ C-------------------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.SCCOR'
       include 'COMMON.SHIELD'
+      maxshieldlist=0
 C
 C Initialize Cartesian-coordinate gradient
 C
@@ -358,9 +359,24 @@ C
           gvdwc_scp(j,i)=0.0D0
           gvdwc_scpp(j,i)=0.0d0
 	  gelc (j,i)=0.0D0
+C below is zero grad for shielding in order: ees (p-p)
+C ecorr4, eturn3, eturn4, eel_loc, c denotes calfa,x is side-chain
           gshieldx(j,i)=0.0d0
           gshieldc(j,i)=0.0d0
           gshieldc_loc(j,i)=0.0d0
+          gshieldx_ec(j,i)=0.0d0
+          gshieldc_ec(j,i)=0.0d0
+          gshieldc_loc_ec(j,i)=0.0d0
+          gshieldx_t3(j,i)=0.0d0
+          gshieldc_t3(j,i)=0.0d0
+          gshieldc_loc_t3(j,i)=0.0d0
+          gshieldx_t4(j,i)=0.0d0
+          gshieldc_t4(j,i)=0.0d0
+          gshieldc_loc_t4(j,i)=0.0d0
+          gshieldx_ll(j,i)=0.0d0
+          gshieldc_ll(j,i)=0.0d0
+          gshieldc_loc_ll(j,i)=0.0d0
+C end of zero grad for shielding
 	  gelc_long(j,i)=0.0D0
           gradb(j,i)=0.0d0
           gradbx(j,i)=0.0d0