From cba1e1caa3183c0a655aa671a0a4a78b60931665 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 17 Oct 2019 14:05:30 +0200 Subject: [PATCH 1/1] preminim cart NEWCT-9P --- 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 32deb54..e38d7ae 100644 --- a/django_simple/todo/jobfiles.py +++ b/django_simple/todo/jobfiles.py @@ -156,7 +156,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" control_line = control_line+'pdbref ' if instance.unres_ff =='NEWCT-9P': - control_line = control_line+'tormode=2 ' + control_line = control_line+'tormode=2 cart' type_line = ' reset_vel=0'\ +' t_bath='+str(instance.md_temp)\ @@ -189,7 +189,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" control_line = control_line+'pdbref ' if instance.unres_ff =='NEWCT-9P': - control_line = control_line+'tormode=2 ' + control_line = control_line+'tormode=2 cart' cntrl_saxs='' if instance.saxs_data != '': -- 1.7.9.5