X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fcheckder_p.F;h=05ea860913b5434be2ac0270dddae86b0ab81e5d;hb=024c09f85d96670bfddf91ec2305f8a5e2532adc;hp=189621887376ab909d383a7e6ac6c79c30046d58;hpb=bdca888f15f307eb56c89e9dfedd2d92f017a504;p=unres.git 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)