diff --git a/mrdna/segmentmodel.py b/mrdna/segmentmodel.py index 1b9fb8476f4fd811778c077884a54e1bfefa0e08..d4333ed4588c658c720e3c3ea32f640eebfc8023 100644 --- a/mrdna/segmentmodel.py +++ b/mrdna/segmentmodel.py @@ -1963,6 +1963,8 @@ class SegmentModel(ArbdModel): t.__dict__["nts"] = bead.num_nt*2 if char in ("D","O") else bead.num_nt # t.name = t.name + "%03d" % (t.nts*10**decimals) t.name = char + "%03d" % (beadtype_count[char]) + t.mass = t.nts * 150 + t.diffusivity = 150 if t.nts == 0 else min( 50 / np.sqrt(t.nts/5), 150) beadtype_count[char] += 1 if self.DEBUG: print( "{} --> {} ({})".format(num_nt0, bead.num_nt, t.name) ) beadtype_s[key] = bead.type_ = t