From b7e3edd4b0cc9993043cdf3d7307e8df5e01bc86 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 11 Apr 2018 20:56:05 +0200 Subject: [PATCH] no mdpdb for remd --- django_simple/todo/jobfiles.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py index 6311e07..ee1ed09 100644 --- a/django_simple/todo/jobfiles.py +++ b/django_simple/todo/jobfiles.py @@ -200,8 +200,8 @@ CUTOFF=7.00000 WCORR4=0.00000""" type_line = type_line + 'tau_bath='+str(instance.md_tau) if instance.md_respa: type_line = type_line + ' respa ' - if instance.md_mdpdb: - type_line = type_line + ' mdpdb ' +# if instance.md_mdpdb: +# type_line = type_line + ' mdpdb ' type_line2 = 'nrep='+str(instance.remd_nrep) \ +' nstex='+str(instance.remd_nstex) \ -- 1.7.9.5