openMM中打印amoeba力场中的总偶极
# dipoleReporter
class DipoleReporter(object):
def __init__(self, file, reportInterval):
self._out = open(file, 'w')
self._reportInterval = reportInterval
def __del__(self):
self._out.close()
def describeNextReport(se
原创
2020-06-29 13:49:36 ·
284 阅读 ·
0 评论