From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 23 Feb 2017 05:23:24 +0000 (+0100)
Subject: checkgrad_inc added to input for checkgrad cart
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=e90f3b4c873fa6712c600cb15c4f804def2368a7;p=unres.git

checkgrad_inc added to input for checkgrad cart
---

diff --git a/source/unres/src_MD/COMMON.CONTROL b/source/unres/src_MD/COMMON.CONTROL
index e2b4b80..fd5ff59 100644
--- a/source/unres/src_MD/COMMON.CONTROL
+++ b/source/unres/src_MD/COMMON.CONTROL
@@ -2,7 +2,7 @@
      & iprint,i2ndstr,mucadyn,constr_dist,constr_homology,homol_nset
       real*8 waga_homology
       real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut,
-     &  dist2_cut
+     &  dist2_cut,checkgrad_inc
       logical minim,refstr,pdbref,outpdb,outmol2,outx,overlapsc,
      &                 energy_dec,
      &                 sideadd,lsecondary,read_cart,unres_pdb,
@@ -11,7 +11,7 @@
      &                ,start_from_model
       common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf,
      & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,outx,
-     & iprint,
+     & iprint,checkgrad_inc,
      & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
      & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file,
      & constr_dist,gnorm_check,gradout,split_ene,constr_homology,
diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F
index 1896218..05ea860 100644
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -284,8 +284,9 @@ C Check the gradient of the energy in Cartesian coordinates.
 c      call intcartderiv
 c      call checkintcartgrad
       call zerograd
-      aincr=1.0D-4
-      write(iout,*) 'Calling CHECK_ECARTINT.'
+c      aincr=1.0D-4
+      aincr=checkgrad_inc
+      write(iout,*) 'Calling CHECK_ECARTINT.',aincr
       nf=0
       icall=0
       call geom_to_var(nvar,x)
diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 8e73ba0..93ed3a4 100644
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -150,6 +150,7 @@ C Set up the time limit (caution! The time must be input in minutes!)
         modecalc=1
         refstr=.true.
       endif
+      call reada(controlcard,"CHECKGRAD_INC",checkgrad_inc,1.0d-4)
       if (index(controlcard,'CHECKGRAD').gt.0) then
         modecalc=5
         if (index(controlcard,'CART').gt.0) then