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','JCC 30 2127 (2009) + JCTC 11 817-831 (2015)'),('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)'))
logger = logging.getLogger(__name__)
# return json.loads(self.ssbond)
unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='FF2')
- pdbcode = models.CharField(max_length=4,default='')
+ pdbcode = models.CharField(max_length=6,default='')
# minimization
min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
min_overlap = models.BooleanField(default=False)