FF2 name for E0LL2Y

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

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index c0b1667..e87cdcc 100644 (file)
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -113,8 +113,8 @@ class TaskForm_min_a(forms.Form):
      name = forms.CharField(max_length=20)
 
      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
-                           label='Force Field',initial='E0LL2Y')
-     min_choice = forms.ChoiceField(choices=MIN_CHOICE,label='minimization algorithm')
+                           label='Force Field',initial='FF2')
+#     min_choice = forms.ChoiceField(choices=MIN_CHOICE,label='minimization algorithm')
      min_overlap = forms.BooleanField(required=False,label='remove overlap')
      min_searchsc = forms.BooleanField(required=False,label='MC for sidechain overlap')
      min_maxmin = forms.IntegerField(label='MAXMIN',initial=10000,
@@ -230,7 +230,7 @@ class TaskForm_md_a(forms.Form):
      name = forms.CharField(max_length=20)
 
      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
-                           label='Force Field',initial='E0LL2Y')
+                           label='Force Field',initial='FF2')
      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
                       label='starting structure',initial='extconf')
      md_seq = forms.CharField(label='Sequence',
@@ -261,7 +261,7 @@ class TaskForm_md_a(forms.Form):
      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
                help_text='write trajectory every ntwe steps')
      md_dt = forms.FloatField(label='DT',initial=0.2,
-                  help_text='time step [mtu]')
+                  help_text='time step [mtu=48.9 fs]')
      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
                   help_text='coupling to the thermal bath (Berendsen)')
@@ -384,7 +384,7 @@ class TaskForm_remd_a(forms.Form):
      name = forms.CharField(max_length=20)
 
      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
-                           label='Force Field',initial='E0LL2Y')
+                           label='Force Field',initial='FF2')
      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
                       label='starting structure',initial='extconf')
      md_seq = forms.CharField(label='Sequence',
@@ -409,7 +409,7 @@ class TaskForm_remd_a(forms.Form):
      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
                help_text='write statfile every ntwe steps')
      md_dt = forms.FloatField(label='DT',initial=0.2,
-                  help_text='time step [mtu]')
+                  help_text='time step [mtu = 48.9 fs]')
      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
                   help_text='coupling to the thermal bath (Berendsen)')