From: Lizelle Lubbe (
Date: Thu Nov 23 2017 - 04:48:39 CST

Hi all,

I would really like to calculate the fluctuation in residue SASA over time using the Timeline tool.
When loading a prmtop and nc file the calculation proceeds to 100% but in the terminal shows :

Timeline is checking sequence info for molecule
Timeline couldn't find a sequence in this molecule

The simulated protein is a glycosylated zinc metalloprotease. I used custom metal site parameters and therefore altered these residues' names (HIR, HIT = HIS and GLR = GLU)
Could the custom names or glycans be preventing the heatmap generation?

Any idea as to how I could successfully obtain a residue SASA vs time plot?

Kind regards

Lizelle Lubbe

PhD (Medical biochemistry) candidate
Department of Integrative Biomedical Sciences
University of Cape Town
Disclaimer - University of Cape Town This e-mail is subject to UCT policies and e-mail disclaimer published on our website at or obtainable from +27 21 650 9111. If this e-mail is not related to the business of UCT, it is sent by the sender in an individual capacity. Please report security incidents or abuse via