From 8a0bca17ae73815b5558847934d6fe81044148ba Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 26 Jun 2016 15:25:10 +0200 Subject: [PATCH] wham also in single chain ignores conf. energies>10E6 --- source/wham/src/enecalc1.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F index 615fe96..397e0f3 100644 --- a/source/wham/src/enecalc1.F +++ b/source/wham/src/enecalc1.F @@ -183,7 +183,7 @@ c & (c(j,ires+nres),j=1,3) c enddo call intout #endif - if (energia(0).ge.1.0d20) then + if (energia(0).ge.1.0d6) then write (iout,*) "NaNs detected in some of the energy", & " components for conformation",ii+1 write (iout,*) "The Cartesian geometry is:" -- 1.7.9.5