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__)
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)