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 = (('E0LL2Y','JCC 30 2127 (2009) + JCTC 11 817831 (2015)'),('opt-wtfsa-2','JCIM 10.1021/acs.jcim.7b00254 (2017)'))
logger = logging.getLogger(__name__)
def getssbond(self):
return json.loads(self.ssbond)
+ unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='E0LL2Y')
# minimization
min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
min_overlap = models.BooleanField(default=False)