dock DockQ update 3

[django_unres.git] / django_simple / todo / models.py

diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index 4238af6..ba4f3cb 100644 (file)
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -9,7 +9,7 @@ import json
 MIN_CHOICE = (('minimize cart','minimize'),('minimize regular','regularize'),('minimize softreg','soft regularize'),('minimize','minimize internal coordinates'))
 MD_START= (('extconf','extended chain'),('pdbstart','start from pdb'),('rand_conf','random chain'))
 MD_LANG = (('langevin','Langevin'),('berendsen','Berendsen'))
-FF_CHOICE = (('FF2','FF2 = JCC 30 2127 (2009) + JCTC 11 817-831 (2015)'),('opt-wtfsa-2','OPT-WTFSA-2 = JCIM 57 2364-2377 (2017)'))
+FF_CHOICE = (('FF2','FF2 = JCC 30 2127 (2009) + JCTC 11 817-831 (2015)'),('opt-wtfsa-2','OPT-WTFSA-2 = JCIM 57 2364-2377 (2017)'),('NEWCT-9P','NEWCT-9P = JCP 150 155104 (2019)'))
 
 logger = logging.getLogger(__name__)
 
@@ -62,7 +62,7 @@ class Task(models.Model):
     md_temp = models.FloatField(default=300.0)
     md_nstep = models.IntegerField(default=200000)
     md_ntwe = models.IntegerField(default=100)
-    md_ntwx = models.IntegerField(default=100)
+    md_ntwx = models.IntegerField(default=1000)
     md_dt = models.FloatField(default=0.20)
     md_lang = models.CharField(max_length=10,choices=MD_LANG,default='langevin')
     md_tau = models.FloatField(default=1.0)